 Entering Gaussian System, Link 0=g09
 Input=val_RS_Cis_Neu_CuCl_H2O.com
 Output=val_RS_Cis_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-27627.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     27629.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                30-Jun-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed Jun 30 11:38:10 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -----------------------
 Val_RS_Cis_Neu_CuCl_H2O
 -----------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.68991  -1.07444  -0.37196 
 C                    -4.00967  -0.72007  -1.08852 
 C                    -5.21337  -1.46561  -0.52286 
 H                    -5.03284  -2.53608  -0.48817 
 H                    -6.07383  -1.29397  -1.16164 
 H                    -5.46514  -1.12904   0.47563 
 C                    -4.25889   0.78362  -1.15592 
 H                    -3.41552   1.3312   -1.56778 
 H                    -4.47609   1.19157  -0.17276 
 H                    -5.11447   0.98485  -1.79147 
 C                    -2.48031  -0.42835   0.97797 
 O                    -1.41885   0.06414   1.30749 
 N                    -1.49979  -0.77442  -1.18794 
 H                    -1.2965   -1.55984  -1.78546 
 H                    -1.68016   0.01052  -1.7975 
 Cu                    0.07785  -0.15676  -0.03411 
 H                     4.12768  -0.66615  -2.01905 
 H                     5.39715  -2.04852  -0.41187 
 H                     5.6693   -0.63475   0.59901 
 C                     5.47421  -0.9652   -0.41406 
 C                     4.21759  -0.32277  -0.99081 
 H                     4.47296   1.5943   -0.00544 
 C                     4.31873   1.19949  -1.00584 
 H                     3.43502   1.67518  -1.4222 
 O                     3.61617  -0.2501    1.87724 
 C                     2.9208   -0.82549  -0.32191 
 H                     6.32848  -0.69361  -1.02587 
 N                     1.72759  -0.60635  -1.15892 
 C                     2.62376  -0.24345   1.04044 
 O                     1.52327   0.17143   1.34748 
 H                     3.34174   0.10455   2.72753 
 H                     5.16449   1.50436  -1.61269 
 O                     0.20319  -2.47604   0.81351 
 O                    -1.53442   3.86212   1.37352 
 Cl                   -0.02492   2.22183  -0.98157 
 H                    -1.28313   4.7744    1.27002 
 H                     0.17701  -2.7146    1.73646 
 H                     0.18644  -3.29675   0.32823 
 H                    -1.07708   3.39237   0.6701 
 H                    -3.8574   -1.08361  -2.10254 
 H                    -2.68277  -2.14168  -0.16742 
 O                    -3.49914  -0.47167   1.78081 
 H                    -3.27903  -0.07211   2.62704 
 H                     3.00813  -1.89512  -0.15306 
 H                     1.85199   0.20736  -1.74427 
 H                     1.60553  -1.38978  -1.78034 
 
 Add virtual bond connecting atoms H39        and Cl35       Dist= 4.31D+00.
 Add virtual bond connecting atoms O33        and Cu16       Dist= 4.67D+00.
 Add virtual bond connecting atoms Cl35       and Cu16       Dist= 4.84D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     46 NQM=       46 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          16          16          35           1           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  15.9949146  15.9949146  34.9688527   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           0           0           3           1           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   0.0000000   0.8218740   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   8.0000000   8.0000000  17.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000

  Atom        41          42          43          44          45          46
 IAtWgt=           1          16           1           1           1           1
 AtmWgt=   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Wed Jun 30 11:38:11 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.543          calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5112         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4738         calculate D2E/DX2 analytically  !
 ! R4    R(1,41)                 1.0867         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5247         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5257         calculate D2E/DX2 analytically  !
 ! R7    R(2,40)                 1.0879         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0861         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0853         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0834         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0866         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0864         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0846         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2157         calculate D2E/DX2 analytically  !
 ! R15   R(11,42)                1.2979         calculate D2E/DX2 analytically  !
 ! R16   R(12,16)                2.0221         calculate D2E/DX2 analytically  !
 ! R17   R(13,14)                1.0076         calculate D2E/DX2 analytically  !
 ! R18   R(13,15)                1.0101         calculate D2E/DX2 analytically  !
 ! R19   R(13,16)                2.0498         calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                2.0467         calculate D2E/DX2 analytically  !
 ! R21   R(16,30)                2.0263         calculate D2E/DX2 analytically  !
 ! R22   R(16,33)                2.4725         calculate D2E/DX2 analytically  !
 ! R23   R(16,35)                2.5624         calculate D2E/DX2 analytically  !
 ! R24   R(17,21)                1.0878         calculate D2E/DX2 analytically  !
 ! R25   R(18,20)                1.0861         calculate D2E/DX2 analytically  !
 ! R26   R(19,20)                1.0833         calculate D2E/DX2 analytically  !
 ! R27   R(20,21)                1.5246         calculate D2E/DX2 analytically  !
 ! R28   R(20,27)                1.0853         calculate D2E/DX2 analytically  !
 ! R29   R(21,23)                1.5257         calculate D2E/DX2 analytically  !
 ! R30   R(21,26)                1.5433         calculate D2E/DX2 analytically  !
 ! R31   R(22,23)                1.0865         calculate D2E/DX2 analytically  !
 ! R32   R(23,24)                1.0866         calculate D2E/DX2 analytically  !
 ! R33   R(23,32)                1.0847         calculate D2E/DX2 analytically  !
 ! R34   R(25,29)                1.2981         calculate D2E/DX2 analytically  !
 ! R35   R(25,31)                0.9613         calculate D2E/DX2 analytically  !
 ! R36   R(26,28)                1.4739         calculate D2E/DX2 analytically  !
 ! R37   R(26,29)                1.511          calculate D2E/DX2 analytically  !
 ! R38   R(26,44)                1.0864         calculate D2E/DX2 analytically  !
 ! R39   R(28,45)                1.0101         calculate D2E/DX2 analytically  !
 ! R40   R(28,46)                1.0074         calculate D2E/DX2 analytically  !
 ! R41   R(29,30)                1.2155         calculate D2E/DX2 analytically  !
 ! R42   R(33,37)                0.9536         calculate D2E/DX2 analytically  !
 ! R43   R(33,38)                0.9536         calculate D2E/DX2 analytically  !
 ! R44   R(34,36)                0.9519         calculate D2E/DX2 analytically  !
 ! R45   R(34,39)                0.9616         calculate D2E/DX2 analytically  !
 ! R46   R(35,39)                2.2815         calculate D2E/DX2 analytically  !
 ! R47   R(42,43)                0.9614         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             115.8035         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             112.7564         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,41)             108.577          calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            107.1896         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,41)            104.527          calculate D2E/DX2 analytically  !
 ! A6    A(13,1,41)            107.3871         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              112.9962         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.7423         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,40)             103.6737         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.6756         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,40)             107.0314         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,40)             108.121          calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              111.2564         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.2822         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.9309         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.8454         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.3842         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              108.0043         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              112.7443         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.2711         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.7304         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              107.9964         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.2564         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.6325         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            122.442          calculate D2E/DX2 analytically  !
 ! A26   A(1,11,42)            115.4315         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,42)           122.0921         calculate D2E/DX2 analytically  !
 ! A28   A(11,12,16)           114.9733         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,14)            109.4242         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,15)            110.3714         calculate D2E/DX2 analytically  !
 ! A31   A(1,13,16)            111.7885         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,15)           106.4942         calculate D2E/DX2 analytically  !
 ! A33   A(14,13,16)           114.419          calculate D2E/DX2 analytically  !
 ! A34   A(15,13,16)           104.0622         calculate D2E/DX2 analytically  !
 ! A35   A(12,16,13)            80.6018         calculate D2E/DX2 analytically  !
 ! A36   A(12,16,30)            93.3207         calculate D2E/DX2 analytically  !
 ! A37   A(12,16,33)            84.9827         calculate D2E/DX2 analytically  !
 ! A38   A(12,16,35)            96.5592         calculate D2E/DX2 analytically  !
 ! A39   A(13,16,28)           104.1719         calculate D2E/DX2 analytically  !
 ! A40   A(13,16,33)            87.0957         calculate D2E/DX2 analytically  !
 ! A41   A(13,16,35)            92.333          calculate D2E/DX2 analytically  !
 ! A42   A(28,16,30)            80.5208         calculate D2E/DX2 analytically  !
 ! A43   A(28,16,33)            86.6458         calculate D2E/DX2 analytically  !
 ! A44   A(28,16,35)            91.8926         calculate D2E/DX2 analytically  !
 ! A45   A(30,16,33)            83.2245         calculate D2E/DX2 analytically  !
 ! A46   A(30,16,35)            97.4915         calculate D2E/DX2 analytically  !
 ! A47   A(18,20,19)           108.3705         calculate D2E/DX2 analytically  !
 ! A48   A(18,20,21)           111.2591         calculate D2E/DX2 analytically  !
 ! A49   A(18,20,27)           107.8544         calculate D2E/DX2 analytically  !
 ! A50   A(19,20,21)           111.9413         calculate D2E/DX2 analytically  !
 ! A51   A(19,20,27)           108.0053         calculate D2E/DX2 analytically  !
 ! A52   A(21,20,27)           109.2731         calculate D2E/DX2 analytically  !
 ! A53   A(17,21,20)           107.0193         calculate D2E/DX2 analytically  !
 ! A54   A(17,21,23)           108.1271         calculate D2E/DX2 analytically  !
 ! A55   A(17,21,26)           103.7338         calculate D2E/DX2 analytically  !
 ! A56   A(20,21,23)           111.6856         calculate D2E/DX2 analytically  !
 ! A57   A(20,21,26)           113.0383         calculate D2E/DX2 analytically  !
 ! A58   A(23,21,26)           112.6429         calculate D2E/DX2 analytically  !
 ! A59   A(21,23,22)           111.2785         calculate D2E/DX2 analytically  !
 ! A60   A(21,23,24)           112.748          calculate D2E/DX2 analytically  !
 ! A61   A(21,23,32)           109.7336         calculate D2E/DX2 analytically  !
 ! A62   A(22,23,24)           108.0103         calculate D2E/DX2 analytically  !
 ! A63   A(22,23,32)           107.5969         calculate D2E/DX2 analytically  !
 ! A64   A(24,23,32)           107.2617         calculate D2E/DX2 analytically  !
 ! A65   A(29,25,31)           110.4906         calculate D2E/DX2 analytically  !
 ! A66   A(21,26,28)           112.686          calculate D2E/DX2 analytically  !
 ! A67   A(21,26,29)           115.499          calculate D2E/DX2 analytically  !
 ! A68   A(21,26,44)           108.695          calculate D2E/DX2 analytically  !
 ! A69   A(28,26,29)           107.1939         calculate D2E/DX2 analytically  !
 ! A70   A(28,26,44)           107.4416         calculate D2E/DX2 analytically  !
 ! A71   A(29,26,44)           104.7699         calculate D2E/DX2 analytically  !
 ! A72   A(16,28,26)           111.9076         calculate D2E/DX2 analytically  !
 ! A73   A(16,28,45)           103.9338         calculate D2E/DX2 analytically  !
 ! A74   A(16,28,46)           114.3415         calculate D2E/DX2 analytically  !
 ! A75   A(26,28,45)           110.4372         calculate D2E/DX2 analytically  !
 ! A76   A(26,28,46)           109.4373         calculate D2E/DX2 analytically  !
 ! A77   A(45,28,46)           106.4954         calculate D2E/DX2 analytically  !
 ! A78   A(25,29,26)           115.4011         calculate D2E/DX2 analytically  !
 ! A79   A(25,29,30)           122.0767         calculate D2E/DX2 analytically  !
 ! A80   A(26,29,30)           122.4953         calculate D2E/DX2 analytically  !
 ! A81   A(16,30,29)           114.7284         calculate D2E/DX2 analytically  !
 ! A82   A(16,33,37)           124.4058         calculate D2E/DX2 analytically  !
 ! A83   A(16,33,38)           129.1957         calculate D2E/DX2 analytically  !
 ! A84   A(37,33,38)           106.0653         calculate D2E/DX2 analytically  !
 ! A85   A(36,34,39)           105.2537         calculate D2E/DX2 analytically  !
 ! A86   A(16,35,39)           103.1246         calculate D2E/DX2 analytically  !
 ! A87   A(11,42,43)           110.5429         calculate D2E/DX2 analytically  !
 ! A88   L(12,16,28,13,-1)     184.7737         calculate D2E/DX2 analytically  !
 ! A89   L(13,16,30,12,-1)     173.9225         calculate D2E/DX2 analytically  !
 ! A90   L(33,16,35,12,-1)     181.5419         calculate D2E/DX2 analytically  !
 ! A91   L(34,39,35,2,-1)      178.5032         calculate D2E/DX2 analytically  !
 ! A92   L(12,16,28,13,-2)     188.8092         calculate D2E/DX2 analytically  !
 ! A93   L(13,16,30,12,-2)     170.771          calculate D2E/DX2 analytically  !
 ! A94   L(33,16,35,12,-2)     180.8324         calculate D2E/DX2 analytically  !
 ! A95   L(34,39,35,2,-2)      180.8404         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -77.2495         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            50.5542         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,40)          167.2377         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           158.7787         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -73.4176         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,40)           43.2659         calculate D2E/DX2 analytically  !
 ! D7    D(41,1,2,3)            39.9075         calculate D2E/DX2 analytically  !
 ! D8    D(41,1,2,7)           167.7112         calculate D2E/DX2 analytically  !
 ! D9    D(41,1,2,40)          -75.6054         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)         -135.9589         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,42)           46.1332         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)          -9.1382         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,42)         172.9539         calculate D2E/DX2 analytically  !
 ! D14   D(41,1,11,12)         104.6458         calculate D2E/DX2 analytically  !
 ! D15   D(41,1,11,42)         -73.2621         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)          -86.5429         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)           30.3343         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          145.6472         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         144.8583         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)         -98.2645         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          17.0484         calculate D2E/DX2 analytically  !
 ! D22   D(41,1,13,14)          33.0189         calculate D2E/DX2 analytically  !
 ! D23   D(41,1,13,15)         149.8962         calculate D2E/DX2 analytically  !
 ! D24   D(41,1,13,16)         -94.7909         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -52.2699         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -171.2467         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             69.1587         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            179.3706         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             60.3939         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -59.2008         calculate D2E/DX2 analytically  !
 ! D31   D(40,2,3,4)            61.2198         calculate D2E/DX2 analytically  !
 ! D32   D(40,2,3,5)           -57.757          calculate D2E/DX2 analytically  !
 ! D33   D(40,2,3,6)          -177.3516         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             52.1773         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -69.3363         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           171.6543         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -179.3283         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             59.1581         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -59.8512         calculate D2E/DX2 analytically  !
 ! D40   D(40,2,7,8)           -61.8313         calculate D2E/DX2 analytically  !
 ! D41   D(40,2,7,9)           176.6551         calculate D2E/DX2 analytically  !
 ! D42   D(40,2,7,10)           57.6457         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,12,16)          -3.9568         calculate D2E/DX2 analytically  !
 ! D44   D(42,11,12,16)        173.813          calculate D2E/DX2 analytically  !
 ! D45   D(1,11,42,43)         177.857          calculate D2E/DX2 analytically  !
 ! D46   D(12,11,42,43)         -0.0589         calculate D2E/DX2 analytically  !
 ! D47   D(11,12,16,13)         11.0588         calculate D2E/DX2 analytically  !
 ! D48   D(11,12,16,30)       -159.7123         calculate D2E/DX2 analytically  !
 ! D49   D(11,12,16,33)        -76.8195         calculate D2E/DX2 analytically  !
 ! D50   D(11,12,16,35)        102.3481         calculate D2E/DX2 analytically  !
 ! D51   D(11,12,28,26)       -141.1668         calculate D2E/DX2 analytically  !
 ! D52   D(11,12,28,45)         99.2399         calculate D2E/DX2 analytically  !
 ! D53   D(11,12,28,46)        -19.2565         calculate D2E/DX2 analytically  !
 ! D54   D(1,13,16,12)         -15.6424         calculate D2E/DX2 analytically  !
 ! D55   D(1,13,16,28)         155.5484         calculate D2E/DX2 analytically  !
 ! D56   D(1,13,16,33)          69.7481         calculate D2E/DX2 analytically  !
 ! D57   D(1,13,16,35)        -111.908          calculate D2E/DX2 analytically  !
 ! D58   D(14,13,16,12)       -140.7295         calculate D2E/DX2 analytically  !
 ! D59   D(14,13,16,28)         30.4614         calculate D2E/DX2 analytically  !
 ! D60   D(14,13,16,33)        -55.3389         calculate D2E/DX2 analytically  !
 ! D61   D(14,13,16,35)        123.0049         calculate D2E/DX2 analytically  !
 ! D62   D(15,13,16,12)        103.4746         calculate D2E/DX2 analytically  !
 ! D63   D(15,13,16,28)        -85.3346         calculate D2E/DX2 analytically  !
 ! D64   D(15,13,16,33)       -171.1349         calculate D2E/DX2 analytically  !
 ! D65   D(15,13,16,35)          7.209          calculate D2E/DX2 analytically  !
 ! D66   D(1,13,30,29)         141.3056         calculate D2E/DX2 analytically  !
 ! D67   D(14,13,30,29)         19.9214         calculate D2E/DX2 analytically  !
 ! D68   D(15,13,30,29)        -98.8491         calculate D2E/DX2 analytically  !
 ! D69   D(13,16,28,26)       -153.7219         calculate D2E/DX2 analytically  !
 ! D70   D(13,16,28,45)         87.0988         calculate D2E/DX2 analytically  !
 ! D71   D(13,16,28,46)        -28.5802         calculate D2E/DX2 analytically  !
 ! D72   D(30,16,28,26)         16.1108         calculate D2E/DX2 analytically  !
 ! D73   D(30,16,28,45)       -103.0685         calculate D2E/DX2 analytically  !
 ! D74   D(30,16,28,46)        141.2525         calculate D2E/DX2 analytically  !
 ! D75   D(33,16,28,26)        -67.572          calculate D2E/DX2 analytically  !
 ! D76   D(33,16,28,45)        173.2487         calculate D2E/DX2 analytically  !
 ! D77   D(33,16,28,46)         57.5697         calculate D2E/DX2 analytically  !
 ! D78   D(35,16,28,26)        113.3919         calculate D2E/DX2 analytically  !
 ! D79   D(35,16,28,45)         -5.7874         calculate D2E/DX2 analytically  !
 ! D80   D(35,16,28,46)       -121.4664         calculate D2E/DX2 analytically  !
 ! D81   D(12,16,30,29)        159.7611         calculate D2E/DX2 analytically  !
 ! D82   D(28,16,30,29)        -12.4945         calculate D2E/DX2 analytically  !
 ! D83   D(33,16,30,29)         75.2189         calculate D2E/DX2 analytically  !
 ! D84   D(35,16,30,29)       -103.1715         calculate D2E/DX2 analytically  !
 ! D85   D(12,16,33,37)        -44.5518         calculate D2E/DX2 analytically  !
 ! D86   D(12,16,33,38)        127.8705         calculate D2E/DX2 analytically  !
 ! D87   D(13,16,33,37)       -125.3636         calculate D2E/DX2 analytically  !
 ! D88   D(13,16,33,38)         47.0588         calculate D2E/DX2 analytically  !
 ! D89   D(28,16,33,37)        130.2453         calculate D2E/DX2 analytically  !
 ! D90   D(28,16,33,38)        -57.3324         calculate D2E/DX2 analytically  !
 ! D91   D(30,16,33,37)         49.4039         calculate D2E/DX2 analytically  !
 ! D92   D(30,16,33,38)       -138.1737         calculate D2E/DX2 analytically  !
 ! D93   D(37,33,35,39)        -23.9056         calculate D2E/DX2 analytically  !
 ! D94   D(38,33,35,39)        148.981          calculate D2E/DX2 analytically  !
 ! D95   D(12,16,35,39)         20.9322         calculate D2E/DX2 analytically  !
 ! D96   D(13,16,35,39)        101.7357         calculate D2E/DX2 analytically  !
 ! D97   D(28,16,35,39)       -153.993          calculate D2E/DX2 analytically  !
 ! D98   D(30,16,35,39)        -73.3074         calculate D2E/DX2 analytically  !
 ! D99   D(18,20,21,17)        -61.5183         calculate D2E/DX2 analytically  !
 ! D100  D(18,20,21,23)       -179.6747         calculate D2E/DX2 analytically  !
 ! D101  D(18,20,21,26)         52.0584         calculate D2E/DX2 analytically  !
 ! D102  D(19,20,21,17)        177.0617         calculate D2E/DX2 analytically  !
 ! D103  D(19,20,21,23)         58.9053         calculate D2E/DX2 analytically  !
 ! D104  D(19,20,21,26)        -69.3616         calculate D2E/DX2 analytically  !
 ! D105  D(27,20,21,17)         57.4654         calculate D2E/DX2 analytically  !
 ! D106  D(27,20,21,23)        -60.691          calculate D2E/DX2 analytically  !
 ! D107  D(27,20,21,26)        171.0421         calculate D2E/DX2 analytically  !
 ! D108  D(17,21,23,22)       -176.4659         calculate D2E/DX2 analytically  !
 ! D109  D(17,21,23,24)         61.9943         calculate D2E/DX2 analytically  !
 ! D110  D(17,21,23,32)        -57.4941         calculate D2E/DX2 analytically  !
 ! D111  D(20,21,23,22)        -58.9743         calculate D2E/DX2 analytically  !
 ! D112  D(20,21,23,24)        179.4859         calculate D2E/DX2 analytically  !
 ! D113  D(20,21,23,32)         59.9975         calculate D2E/DX2 analytically  !
 ! D114  D(26,21,23,22)         69.503          calculate D2E/DX2 analytically  !
 ! D115  D(26,21,23,24)        -52.0368         calculate D2E/DX2 analytically  !
 ! D116  D(26,21,23,32)       -171.5252         calculate D2E/DX2 analytically  !
 ! D117  D(17,21,26,28)        -43.6643         calculate D2E/DX2 analytically  !
 ! D118  D(17,21,26,29)       -167.3302         calculate D2E/DX2 analytically  !
 ! D119  D(17,21,26,44)         75.3099         calculate D2E/DX2 analytically  !
 ! D120  D(20,21,26,28)       -159.218          calculate D2E/DX2 analytically  !
 ! D121  D(20,21,26,29)         77.1161         calculate D2E/DX2 analytically  !
 ! D122  D(20,21,26,44)        -40.2438         calculate D2E/DX2 analytically  !
 ! D123  D(23,21,26,28)         73.0139         calculate D2E/DX2 analytically  !
 ! D124  D(23,21,26,29)        -50.652          calculate D2E/DX2 analytically  !
 ! D125  D(23,21,26,44)       -168.0119         calculate D2E/DX2 analytically  !
 ! D126  D(31,25,29,26)       -177.9174         calculate D2E/DX2 analytically  !
 ! D127  D(31,25,29,30)          0.2406         calculate D2E/DX2 analytically  !
 ! D128  D(21,26,28,16)       -144.8641         calculate D2E/DX2 analytically  !
 ! D129  D(21,26,28,45)        -29.5972         calculate D2E/DX2 analytically  !
 ! D130  D(21,26,28,46)         87.3277         calculate D2E/DX2 analytically  !
 ! D131  D(29,26,28,16)        -16.7104         calculate D2E/DX2 analytically  !
 ! D132  D(29,26,28,45)         98.5565         calculate D2E/DX2 analytically  !
 ! D133  D(29,26,28,46)       -144.5185         calculate D2E/DX2 analytically  !
 ! D134  D(44,26,28,16)         95.4342         calculate D2E/DX2 analytically  !
 ! D135  D(44,26,28,45)       -149.299          calculate D2E/DX2 analytically  !
 ! D136  D(44,26,28,46)        -32.374          calculate D2E/DX2 analytically  !
 ! D137  D(21,26,29,25)        -47.961          calculate D2E/DX2 analytically  !
 ! D138  D(21,26,29,30)        133.8896         calculate D2E/DX2 analytically  !
 ! D139  D(28,26,29,25)       -174.4649         calculate D2E/DX2 analytically  !
 ! D140  D(28,26,29,30)          7.3857         calculate D2E/DX2 analytically  !
 ! D141  D(44,26,29,25)         71.5775         calculate D2E/DX2 analytically  !
 ! D142  D(44,26,29,30)       -106.5719         calculate D2E/DX2 analytically  !
 ! D143  D(25,29,30,16)       -171.8642         calculate D2E/DX2 analytically  !
 ! D144  D(26,29,30,16)          6.1629         calculate D2E/DX2 analytically  !
 ! D145  D(36,34,35,16)        156.3449         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    276 maximum allowed number of steps=    276.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jun 30 11:38:11 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.689908   -1.074441   -0.371961
      2          6           0       -4.009669   -0.720074   -1.088518
      3          6           0       -5.213374   -1.465611   -0.522860
      4          1           0       -5.032837   -2.536080   -0.488170
      5          1           0       -6.073827   -1.293970   -1.161639
      6          1           0       -5.465136   -1.129036    0.475630
      7          6           0       -4.258893    0.783617   -1.155919
      8          1           0       -3.415516    1.331197   -1.567780
      9          1           0       -4.476090    1.191570   -0.172758
     10          1           0       -5.114472    0.984849   -1.791468
     11          6           0       -2.480310   -0.428353    0.977970
     12          8           0       -1.418852    0.064137    1.307485
     13          7           0       -1.499785   -0.774421   -1.187942
     14          1           0       -1.296495   -1.559840   -1.785463
     15          1           0       -1.680162    0.010523   -1.797503
     16         29           0        0.077851   -0.156760   -0.034110
     17          1           0        4.127683   -0.666152   -2.019050
     18          1           0        5.397148   -2.048521   -0.411868
     19          1           0        5.669296   -0.634750    0.599011
     20          6           0        5.474213   -0.965197   -0.414056
     21          6           0        4.217592   -0.322767   -0.990806
     22          1           0        4.472964    1.594301   -0.005435
     23          6           0        4.318734    1.199485   -1.005843
     24          1           0        3.435017    1.675183   -1.422200
     25          8           0        3.616167   -0.250098    1.877239
     26          6           0        2.920799   -0.825492   -0.321910
     27          1           0        6.328479   -0.693614   -1.025872
     28          7           0        1.727593   -0.606345   -1.158920
     29          6           0        2.623756   -0.243454    1.040436
     30          8           0        1.523270    0.171425    1.347483
     31          1           0        3.341740    0.104545    2.727532
     32          1           0        5.164493    1.504359   -1.612687
     33          8           0        0.203186   -2.476041    0.813506
     34          8           0       -1.534417    3.862117    1.373516
     35         17           0       -0.024921    2.221828   -0.981574
     36          1           0       -1.283131    4.774400    1.270017
     37          1           0        0.177005   -2.714604    1.736462
     38          1           0        0.186440   -3.296745    0.328234
     39          1           0       -1.077079    3.392372    0.670099
     40          1           0       -3.857400   -1.083613   -2.102541
     41          1           0       -2.682774   -2.141676   -0.167421
     42          8           0       -3.499138   -0.471666    1.780805
     43          1           0       -3.279031   -0.072105    2.627042
     44          1           0        3.008133   -1.895120   -0.153063
     45          1           0        1.851992    0.207361   -1.744274
     46          1           0        1.605530   -1.389777   -1.780343
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542984   0.000000
     3  C    2.558059   1.524697   0.000000
     4  H    2.763912   2.169140   1.086140   0.000000
     5  H    3.481766   2.143700   1.085301   1.755009   0.000000
     6  H    2.902289   2.175360   1.083351   1.759422   1.754525
     7  C    2.555129   1.525694   2.524049   3.473509   2.758693
     8  H    2.782730   2.188703   3.485152   4.328639   3.758067
     9  H    2.892220   2.170380   2.779707   3.782172   3.115856
    10  H    3.483416   2.149765   2.761141   3.755288   2.551482
    11  C    1.511183   2.587356   3.286036   3.620425   4.270900
    12  O    2.394260   3.614990   4.482041   4.800666   5.441491
    13  N    1.473849   2.512440   3.835469   4.009436   4.603529
    14  H    2.043331   2.924423   4.116429   4.073851   4.825220
    15  H    2.056430   2.542250   4.035749   4.409078   4.627128
    16  Cu   2.935434   4.258746   5.472571   5.655658   6.356706
    17  H    7.025607   8.190561   9.493844   9.473930  10.256711
    18  H    8.145606   9.524223  10.627101  10.441653  11.520190
    19  H    8.426886   9.825345  10.971847  10.923949  11.892661
    20  C    8.164960   9.510994  10.699849  10.624089  11.576882
    21  C    6.975782   8.237428   9.511477   9.524801  10.338555
    22  H    7.652664   8.859146  10.171329  10.375612  10.996077
    23  C    7.395513   8.547154   9.909445  10.083368  10.688635
    24  H    6.795450   7.827640   9.244894   9.503247   9.965033
    25  O    6.745741   8.195729   9.230316   9.253440  10.208841
    26  C    5.616450   6.973535   8.161795   8.137203   9.045878
    27  H    9.050079  10.338372  11.578574  11.522296  12.417570
    28  N    4.511400   5.738821   7.022815   7.062379   7.831666
    29  C    5.560614   6.982975   8.084440   8.137333   9.033309
    30  O    4.718002   6.110833   7.180560   7.326851   8.133816
    31  H    6.883142   8.323788   9.285495   9.351320  10.282723
    32  H    8.359499   9.454528  10.849358  11.026116  11.590251
    33  O    3.426340   4.944620   5.669741   5.395730   6.685760
    34  O    5.362038   5.760639   6.746529   7.526071   7.322465
    35  Cl   4.282426   4.954235   6.381823   6.925342   6.998752
    36  H    6.235708   6.571601   7.589398   8.402061   8.104865
    37  H    3.918517   5.430184   5.976680   5.667743   7.034919
    38  H    3.701660   5.123841   5.765016   5.337226   6.739568
    39  H    4.862049   5.348367   6.490923   7.220537   7.091160
    40  H    2.087589   1.087929   2.116596   2.469313   2.417043
    41  H    1.086682   2.151749   2.643357   2.404419   3.634049
    42  O    2.377518   2.924955   3.038652   3.429619   3.995395
    43  H    3.216483   3.841755   3.950370   4.341838   4.863943
    44  H    5.760998   7.176723   8.241020   8.073433   9.157544
    45  H    4.914785   5.970697   7.362750   7.516990   8.087773
    46  H    4.531420   5.697156   6.934296   6.859420   7.704836
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.788407   0.000000
     8  H    3.798580   1.086627   0.000000
     9  H    2.604579   1.086373   1.757953   0.000000
    10  H    3.119488   1.084635   1.748269   1.752281   0.000000
    11  C    3.106845   3.030794   3.232873   2.816285   4.075014
    12  O    4.299774   3.827773   3.722802   3.578956   4.910074
    13  N    4.314769   3.168783   2.871921   3.708653   4.065124
    14  H    4.761901   3.829350   3.591063   4.503432   4.588292
    15  H    4.559798   2.767518   2.192808   3.442656   3.569851
    16  Cu   5.650651   4.577129   4.095091   4.751378   5.599267
    17  H    9.922695   8.554618   7.816195   8.993600   9.391221
    18  H   10.937199  10.090280   9.509031  10.394046  11.027184
    19  H   11.146081  10.181379   9.544304  10.337308  11.163653
    20  C   10.976691   9.916757   9.253744  10.184223  10.854501
    21  C    9.826277   8.549979   7.831528   8.862422   9.457184
    22  H   10.315707   8.844555   8.046009   8.959674   9.771401
    23  C   10.165672   8.589014   7.755756   8.834196   9.468297
    24  H    9.522506   7.749971   6.860709   8.023752   8.585260
    25  O    9.230769   8.502069   7.988317   8.471453   9.550317
    26  C    8.429242   7.404916   6.808259   7.668426   8.366751
    27  H   11.896783  10.690724   9.966893  11.000929  11.590708
    28  N    7.394614   6.145732   5.511153   6.533812   7.053075
    29  C    8.156803   7.297240   6.764253   7.344314   8.331181
    30  O    7.161644   6.330498   5.851106   6.272491   7.387441
    31  H    9.173541   8.562240   8.100302   8.409029   9.628282
    32  H   11.148312   9.461940   8.581874   9.752542  10.293638
    33  O    5.835962   5.866358   5.767199   6.026584   6.858654
    34  O    6.416257   4.826797   4.312228   4.263358   5.577866
    35  Cl   6.553447   4.474971   3.554293   4.639884   5.299960
    36  H    7.278102   5.537750   4.945281   5.011313   6.197787
    37  H    5.994788   6.346701   6.339774   6.368250   7.357443
    38  H    6.054833   6.213940   6.163344   6.491159   7.136165
    39  H    6.303649   4.501542   3.837295   4.136087   5.306225
    40  H    3.038724   2.131628   2.512476   3.046850   2.440396
    41  H    3.029933   3.466788   3.815595   3.785042   4.280869
    42  O    2.449646   3.282881   3.803989   2.745396   4.182329
    43  H    3.244184   4.000398   4.425428   3.296772   4.899921
    44  H    8.531027   7.809675   7.326241   8.095779   8.772417
    45  H    7.762364   6.166129   5.388951   6.594160   7.009874
    46  H    7.426420   6.285301   5.714874   6.799543   7.127229
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215656   0.000000
    13  N    2.402575   2.633797   0.000000
    14  H    3.212202   3.495511   1.007592   0.000000
    15  H    2.921660   3.116425   1.010068   1.616597   0.000000
    16  Cu   2.764463   2.022076   2.049822   2.631482   2.495626
    17  H    7.259769   6.508702   5.689539   5.502268   5.851328
    18  H    8.161552   7.340120   7.056437   6.850579   7.499864
    19  H    8.161022   7.157669   7.389752   7.420495   7.757202
    20  C    8.093230   7.178968   7.019398   6.933747   7.351941
    21  C    6.982057   6.099290   5.738576   5.706749   5.961992
    22  H    7.307957   6.227251   6.533215   6.812031   6.601577
    23  C    7.267212   6.289705   6.146920   6.304957   6.166612
    24  H    6.721367   5.797128   5.514318   5.743217   5.392309
    25  O    6.165022   5.076887   5.986920   6.266184   6.451570
    26  C    5.569505   4.720057   4.504906   4.524027   4.903584
    27  H    9.037727   8.126492   7.830358   7.711521   8.076482
    28  N    4.722756   4.053741   3.231882   3.232154   3.521521
    29  C    5.107796   4.063078   4.717116   5.008687   5.161600
    30  O    4.065086   2.944349   4.057323   4.556721   4.492082
    31  H    6.102558   4.968038   6.288393   6.682105   6.760494
    32  H    8.299994   7.344527   7.055909   7.152869   7.008210
    33  O    3.379530   3.054100   3.130721   3.137373   4.067846
    34  O    4.411270   3.800311   5.297146   6.279600   4.991130
    35  Cl   4.110013   3.440707   3.345941   4.069908   2.880179
    36  H    5.346697   4.712367   6.072719   7.032690   5.679950
    37  H    3.586583   3.232984   3.889482   3.988563   4.833663
    38  H    3.970061   3.851159   3.391793   3.111856   4.352124
    39  H    4.081885   3.405909   4.581829   5.531937   4.229618
    40  H    3.437338   4.346507   2.547634   2.624036   2.455717
    41  H    2.070842   2.939125   2.076129   2.208702   2.879993
    42  O    1.297856   2.199706   3.592009   4.330592   4.042953
    43  H    1.866630   2.284745   4.267677   5.061028   4.705296
    44  H    5.792551   5.056687   4.759019   4.615947   5.321256
    45  H    5.155927   4.475731   3.536638   3.610771   3.538035
    46  H    5.022620   4.560201   3.220649   2.907008   3.571681
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.538789   0.000000
    18  H    5.658302   2.470935   0.000000
    19  H    5.647440   3.038388   1.759173   0.000000
    20  C    5.469795   2.116265   1.086064   1.083309   0.000000
    21  C    4.252091   1.087788   2.169043   2.175384   1.524616
    22  H    4.731179   3.046886   3.780140   2.601006   2.778579
    23  C    4.557275   2.131593   3.473518   2.786394   2.524122
    24  H    4.068584   2.513536   4.328591   3.796457   3.485152
    25  O    4.022642   3.951685   3.412657   2.448911   3.035413
    26  C    2.934686   2.088598   2.763367   2.904946   2.558893
    27  H    6.351547   2.414676   1.755036   1.754489   1.085286
    28  N    2.046698   2.550261   4.012928   4.316034   3.836764
    29  C    2.764742   3.435247   3.613746   3.102142   3.280482
    30  O    2.026263   4.337977   4.799001   4.289482   4.472682
    31  H    4.283447   4.872548   4.326226   3.239549   3.944790
    32  H    5.578992   2.439513   3.757533   3.118048   2.762490
    33  O    2.472494   5.167277   5.353649   5.771890   5.619011
    34  O    4.553262   8.004630   9.282771   8.527318   8.695934
    35  Cl   2.562407   5.163420   6.925264   6.563718   6.381197
    36  H    5.279144   8.348322   9.695727   8.834330   9.024454
    37  H    3.112446   5.823048   5.684090   5.982044   5.978759
    38  H    3.162687   5.288020   5.409001   6.100922   5.826462
    39  H    3.798172   7.126899   8.525819   7.857248   7.942495
    40  H    4.541328   7.996424   9.457065   9.912507   9.483881
    41  H    3.402751   7.210272   8.084156   8.521462   8.245081
    42  O    4.023423   8.523211   9.297214   9.245724   9.251055
    43  H    4.284572   8.763474   9.403046   9.192499   9.309413
    44  H    3.409193   2.499132   2.407884   3.039068   2.648476
    45  H    2.490948   2.453018   4.408224   4.557625   4.032971
    46  H    2.627444   2.634743   4.084487   4.769233   4.124769
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170558   0.000000
    23  C    1.525682   1.086500   0.000000
    24  H    2.188682   1.758152   1.086553   0.000000
    25  O    2.931326   2.771348   3.302583   3.824372   0.000000
    26  C    1.543317   2.892191   2.553922   2.780006   2.377156
    27  H    2.143502   3.117496   2.761032   3.760372   3.997674
    28  N    2.511727   3.702760   3.162035   2.861815   3.593311
    29  C    2.583128   2.809050   3.023621   3.225506   1.298138
    30  O    3.601554   3.543396   3.796007   3.686083   2.199668
    31  H    3.843924   3.311820   4.011421   4.438004   0.961291
    32  H    2.149825   1.752016   1.084673   1.748300   4.201787
    33  O    4.899754   5.955615   5.810100   5.716273   4.211269
    34  O    7.495924   6.567581   6.856408   6.106880   6.610035
    35  Cl   4.947117   4.645170   4.462411   3.530459   5.247928
    36  H    7.832649   6.698689   7.024276   6.254127   7.043963
    37  H    5.430029   6.328991   6.324101   6.313637   4.233373
    38  H    5.180212   6.512139   6.250736   6.191715   4.841952
    39  H    6.677904   5.873022   6.060720   5.261698   6.062288
    40  H    8.186595   8.998002   8.559466   7.826440   8.508090
    41  H    7.183414   8.073930   7.803039   7.319170   6.887333
    42  O    8.200727   8.426938   8.466243   7.934148   7.119407
    43  H    8.327725   8.354656   8.517090   8.032921   6.938130
    44  H    2.153346   3.787292   3.467202   3.813135   2.682896
    45  H    2.538664   3.437537   2.759421   2.182705   4.054249
    46  H    2.929974   4.503021   3.829570   3.587376   4.326596
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.482131   0.000000
    28  N    1.473890   4.603637   0.000000
    29  C    1.510956   4.265823   2.402491   0.000000
    30  O    2.394536   5.428733   2.632248   1.215513   0.000000
    31  H    3.215782   4.862685   4.267944   1.866252   2.283822
    32  H    3.482596   2.555445   4.058726   4.068078   4.878301
    33  O    3.376226   6.639245   3.116094   3.300773   3.006132
    34  O    6.685589   9.398770   6.084496   5.852953   4.792842
    35  Cl   4.289357   6.990526   3.331864   4.145073   3.467788
    36  H    7.180950   9.649191   6.626961   6.363594   5.391592
    37  H    3.915871   7.039568   3.902860   3.546495   3.208255
    38  H    3.742526   6.806948   3.438754   3.971187   3.854113
    39  H    5.895548   8.626349   5.215480   5.201208   4.194659
    40  H    7.012935  10.250046   5.684220   7.251866   6.513785
    41  H    5.758145   9.167143   4.774060   5.763803   5.033505
    42  O    6.764776  10.222952   5.998236   6.171714   5.081921
    43  H    6.906649  10.297296   6.299619   6.114701   4.975809
    44  H    1.086389   3.637322   2.076649   2.073689   2.954161
    45  H    2.057244   4.622423   1.010065   2.924631   3.109391
    46  H    2.043374   4.833230   1.007389   3.210551   3.496772
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.911151   0.000000
    33  O    4.491485   6.807684   0.000000
    34  O    6.303143   7.704014   6.595841   0.000000
    35  Cl   5.438268   5.276655   5.034314   3.242773   0.000000
    36  H    6.732112   7.782995   7.415284   0.951902   3.628826
    37  H    4.352628   7.341082   0.953649   6.805436   5.638870
    38  H    5.223153   7.183229   0.953585   7.436617   5.675819
    39  H    5.879524   6.908902   6.008154   0.961568   2.281498
    40  H    8.750368   9.398516   5.189465   6.476069   5.183667
    41  H    7.051314   8.772797   3.066396   6.303867   5.173702
    42  O    6.930074   9.512043   4.319767   4.775740   5.191901
    43  H    6.623889   9.578812   4.603657   4.482534   5.373404
    44  H    3.522468   4.282155   3.023153   7.490726   5.180261
    45  H    4.714549   3.559801   4.057271   5.877552   2.857025
    46  H    5.056517   4.590245   3.142386   6.883929   4.042288
                   36         37         38         39         40
    36  H    0.000000
    37  H    7.644262   0.000000
    38  H    8.257722   1.523838   0.000000
    39  H    1.520645   6.324952   6.815984   0.000000
    40  H    7.233072   5.802973   5.211455   5.954172   0.000000
    41  H    7.201204   3.483009   3.132451   5.822833   2.498786
    42  O    5.717762   4.306595   4.865647   4.693701   3.947557
    43  H    5.414217   4.440734   5.262348   4.547617   4.870997
    44  H    8.057456   3.501020   3.187185   6.732319   7.182935
    45  H    6.306567   4.843448   4.398649   4.955093   5.864480
    46  H    7.459634   4.020419   3.177490   6.005831   5.480981
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.692762   0.000000
    43  H    3.528126   0.961360   0.000000
    44  H    5.696264   6.936184   7.112018   0.000000
    45  H    5.344955   6.443745   6.746399   2.879069   0.000000
    46  H    4.642889   6.291450   6.709712   2.206968   1.616445
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.689908   -1.074441   -0.371961
      2          6           0       -4.009669   -0.720074   -1.088518
      3          6           0       -5.213374   -1.465611   -0.522860
      4          1           0       -5.032837   -2.536080   -0.488170
      5          1           0       -6.073827   -1.293970   -1.161639
      6          1           0       -5.465136   -1.129036    0.475630
      7          6           0       -4.258893    0.783617   -1.155919
      8          1           0       -3.415516    1.331197   -1.567780
      9          1           0       -4.476090    1.191570   -0.172758
     10          1           0       -5.114472    0.984849   -1.791468
     11          6           0       -2.480310   -0.428353    0.977970
     12          8           0       -1.418852    0.064137    1.307485
     13          7           0       -1.499785   -0.774421   -1.187942
     14          1           0       -1.296495   -1.559840   -1.785463
     15          1           0       -1.680162    0.010523   -1.797503
     16         29           0        0.077851   -0.156760   -0.034110
     17          1           0        4.127683   -0.666152   -2.019050
     18          1           0        5.397148   -2.048521   -0.411868
     19          1           0        5.669296   -0.634750    0.599011
     20          6           0        5.474213   -0.965197   -0.414056
     21          6           0        4.217592   -0.322767   -0.990806
     22          1           0        4.472964    1.594301   -0.005435
     23          6           0        4.318734    1.199485   -1.005843
     24          1           0        3.435017    1.675183   -1.422200
     25          8           0        3.616167   -0.250098    1.877239
     26          6           0        2.920799   -0.825492   -0.321910
     27          1           0        6.328479   -0.693614   -1.025872
     28          7           0        1.727593   -0.606345   -1.158920
     29          6           0        2.623756   -0.243454    1.040436
     30          8           0        1.523270    0.171425    1.347483
     31          1           0        3.341740    0.104545    2.727532
     32          1           0        5.164493    1.504359   -1.612687
     33          8           0        0.203186   -2.476041    0.813506
     34          8           0       -1.534417    3.862117    1.373516
     35         17           0       -0.024921    2.221828   -0.981574
     36          1           0       -1.283131    4.774400    1.270017
     37          1           0        0.177005   -2.714604    1.736462
     38          1           0        0.186440   -3.296745    0.328234
     39          1           0       -1.077079    3.392372    0.670099
     40          1           0       -3.857400   -1.083613   -2.102541
     41          1           0       -2.682774   -2.141676   -0.167421
     42          8           0       -3.499138   -0.471666    1.780805
     43          1           0       -3.279031   -0.072105    2.627042
     44          1           0        3.008133   -1.895120   -0.153063
     45          1           0        1.851992    0.207361   -1.744274
     46          1           0        1.605530   -1.389777   -1.780343
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4452442      0.1540936      0.1412016
 Leave Link  202 at Wed Jun 30 11:38:11 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2596.8639926944 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3248
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.83D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     199
 GePol: Fraction of low-weight points (<1% of avg)   =       6.13%
 GePol: Cavity surface area                          =    427.211 Ang**2
 GePol: Cavity volume                                =    461.776 Ang**3
 Leave Link  301 at Wed Jun 30 11:38:11 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.43D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   660   660   660   660   660 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Wed Jun 30 11:38:13 2021, MaxMem=  4294967296 cpu:        24.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jun 30 11:38:13 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73897261547    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed Jun 30 11:38:20 2021, MaxMem=  4294967296 cpu:        98.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    31648512.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   1621.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.59D-15 for   2773    241.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.99D-15 for    803.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.48D-12 for   2431   2423.
 E= -3056.43739282780    
 DIIS: error= 6.80D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3056.43739282780     IErMin= 1 ErrMin= 6.80D-02
 ErrMax= 6.80D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D+01 BMatP= 1.51D+01
 IDIUse=3 WtCom= 3.20D-01 WtEn= 6.80D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.140 Goal=   None    Shift=    0.000
 Gap=     0.361 Goal=   None    Shift=    0.000
 GapD=    0.361 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=1.60D-02 MaxDP=2.85D+00              OVMax= 8.19D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.93D-03    CP:  1.02D+00
 E= -3057.00115644485     Delta-E=       -0.563763617052 Rises=F Damp=T
 DIIS: error= 3.72D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.00115644485     IErMin= 2 ErrMin= 3.72D-02
 ErrMax= 3.72D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D+00 BMatP= 1.51D+01
 IDIUse=3 WtCom= 6.28D-01 WtEn= 3.72D-01
 Coeff-Com: -0.431D+00 0.143D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.271D+00 0.127D+01
 Gap=     0.460 Goal=   None    Shift=    0.000
 Gap=    -0.019 Goal=   None    Shift=    0.000
 RMSDP=8.24D-03 MaxDP=2.51D+00 DE=-5.64D-01 OVMax= 9.68D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.84D-03    CP:  8.01D-01  1.10D+00
 E= -3057.84512342307     Delta-E=       -0.843966978216 Rises=F Damp=F
 DIIS: error= 1.19D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.84512342307     IErMin= 3 ErrMin= 1.19D-02
 ErrMax= 1.19D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-01 BMatP= 3.19D+00
 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01
 Coeff-Com:  0.629D-02 0.231D+00 0.762D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.554D-02 0.204D+00 0.791D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.253 Goal=   None    Shift=    0.000
 RMSDP=2.99D-03 MaxDP=4.98D-01 DE=-8.44D-01 OVMax= 8.03D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.34D-03    CP:  8.31D-01  7.12D-01  8.82D-01
 E= -3057.92542026770     Delta-E=       -0.080296844627 Rises=F Damp=F
 DIIS: error= 6.90D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.92542026770     IErMin= 4 ErrMin= 6.90D-03
 ErrMax= 6.90D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-01 BMatP= 5.56D-01
 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.90D-02
 Coeff-Com: -0.187D-03 0.199D-01 0.375D+00 0.605D+00
 Coeff-En:   0.000D+00 0.000D+00 0.176D+00 0.824D+00
 Coeff:     -0.174D-03 0.186D-01 0.361D+00 0.620D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.321 Goal=   None    Shift=    0.000
 RMSDP=9.66D-04 MaxDP=2.94D-01 DE=-8.03D-02 OVMax= 3.14D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.54D-04    CP:  8.11D-01  7.83D-01  9.15D-01  8.37D-01
 E= -3057.95702709474     Delta-E=       -0.031606827048 Rises=F Damp=F
 DIIS: error= 1.77D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.95702709474     IErMin= 5 ErrMin= 1.77D-03
 ErrMax= 1.77D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-03 BMatP= 1.98D-01
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02
 Coeff-Com: -0.112D-01 0.116D-01 0.111D+00 0.247D+00 0.641D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.110D-01 0.114D-01 0.109D+00 0.242D+00 0.648D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.89D-04 MaxDP=5.79D-02 DE=-3.16D-02 OVMax= 8.25D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.30D-04    CP:  8.10D-01  8.19D-01  9.18D-01  8.13D-01  8.53D-01
 E= -3057.95864134248     Delta-E=       -0.001614247733 Rises=F Damp=F
 DIIS: error= 8.22D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.95864134248     IErMin= 6 ErrMin= 8.22D-04
 ErrMax= 8.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 8.61D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03
 Coeff-Com: -0.126D-01 0.154D-01-0.523D-02 0.916D-02 0.263D+00 0.730D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.125D-01 0.152D-01-0.518D-02 0.908D-02 0.261D+00 0.732D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=2.10D-02 DE=-1.61D-03 OVMax= 5.58D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.29D-05    CP:  8.11D-01  8.26D-01  9.21D-01  8.31D-01  8.95D-01
                    CP:  8.10D-01
 E= -3057.95896500021     Delta-E=       -0.000323657729 Rises=F Damp=F
 DIIS: error= 2.60D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.95896500021     IErMin= 7 ErrMin= 2.60D-04
 ErrMax= 2.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.61D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03
 Coeff-Com: -0.545D-02 0.735D-02-0.205D-01-0.341D-01-0.644D-02 0.267D+00
 Coeff-Com:  0.792D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.543D-02 0.733D-02-0.205D-01-0.340D-01-0.642D-02 0.266D+00
 Coeff:      0.793D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.17D-05 MaxDP=1.30D-02 DE=-3.24D-04 OVMax= 3.06D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.12D-05    CP:  8.11D-01  8.33D-01  9.19D-01  8.41D-01  9.19D-01
                    CP:  9.12D-01  1.17D+00
 E= -3057.95902788025     Delta-E=       -0.000062880047 Rises=F Damp=F
 DIIS: error= 1.71D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.95902788025     IErMin= 8 ErrMin= 1.71D-04
 ErrMax= 1.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-05 BMatP= 1.89D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03
 Coeff-Com:  0.104D-02-0.144D-02-0.478D-02-0.981D-02-0.695D-01-0.918D-01
 Coeff-Com:  0.285D+00 0.891D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.103D-02-0.144D-02-0.477D-02-0.979D-02-0.694D-01-0.916D-01
 Coeff:      0.284D+00 0.892D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.10D-05 MaxDP=3.64D-03 DE=-6.29D-05 OVMax= 2.07D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.38D-05    CP:  8.12D-01  8.38D-01  9.17D-01  8.42D-01  9.33D-01
                    CP:  9.61D-01  1.24D+00  1.10D+00
 E= -3057.95904144842     Delta-E=       -0.000013568166 Rises=F Damp=F
 DIIS: error= 3.86D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.95904144842     IErMin= 9 ErrMin= 3.86D-05
 ErrMax= 3.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-06 BMatP= 2.96D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.459D-03-0.479D-03-0.409D-04-0.810D-03-0.181D-01-0.430D-01
 Coeff-Com:  0.210D-01 0.292D+00 0.749D+00
 Coeff:      0.459D-03-0.479D-03-0.409D-04-0.810D-03-0.181D-01-0.430D-01
 Coeff:      0.210D-01 0.292D+00 0.749D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.86D-06 MaxDP=8.34D-04 DE=-1.36D-05 OVMax= 4.01D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.24D-06    CP:  8.12D-01  8.39D-01  9.18D-01  8.41D-01  9.27D-01
                    CP:  9.51D-01  1.28D+00  1.15D+00  1.10D+00
 E= -3057.95904241590     Delta-E=       -0.000000967478 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.95904241590     IErMin=10 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-07 BMatP= 3.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.852D-04 0.152D-03 0.147D-02 0.254D-02 0.678D-02-0.471D-02
 Coeff-Com: -0.543D-01-0.411D-01 0.200D+00 0.889D+00
 Coeff:     -0.852D-04 0.152D-03 0.147D-02 0.254D-02 0.678D-02-0.471D-02
 Coeff:     -0.543D-01-0.411D-01 0.200D+00 0.889D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.24D-06 MaxDP=7.45D-04 DE=-9.67D-07 OVMax= 2.14D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.10D-06    CP:  8.12D-01  8.39D-01  9.18D-01  8.41D-01  9.26D-01
                    CP:  9.45D-01  1.28D+00  1.21D+00  1.22D+00  1.32D+00
 E= -3057.95904267945     Delta-E=       -0.000000263555 Rises=F Damp=F
 DIIS: error= 7.83D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.95904267945     IErMin=11 ErrMin= 7.83D-06
 ErrMax= 7.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 6.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-03 0.240D-03 0.354D-03 0.745D-03 0.384D-02 0.353D-02
 Coeff-Com: -0.166D-01-0.462D-01-0.782D-01 0.201D+00 0.932D+00
 Coeff:     -0.172D-03 0.240D-03 0.354D-03 0.745D-03 0.384D-02 0.353D-02
 Coeff:     -0.166D-01-0.462D-01-0.782D-01 0.201D+00 0.932D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.41D-06 MaxDP=3.72D-04 DE=-2.64D-07 OVMax= 7.91D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.27D-07    CP:  8.12D-01  8.39D-01  9.17D-01  8.41D-01  9.27D-01
                    CP:  9.47D-01  1.27D+00  1.23D+00  1.30D+00  1.41D+00
                    CP:  1.14D+00
 E= -3057.95904273283     Delta-E=       -0.000000053376 Rises=F Damp=F
 DIIS: error= 6.79D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.95904273283     IErMin=12 ErrMin= 6.79D-06
 ErrMax= 6.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 1.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-04 0.105D-04-0.859D-04-0.918D-04 0.436D-04 0.130D-02
 Coeff-Com:  0.248D-02-0.839D-02-0.294D-01-0.790D-01 0.261D+00 0.852D+00
 Coeff:     -0.162D-04 0.105D-04-0.859D-04-0.918D-04 0.436D-04 0.130D-02
 Coeff:      0.248D-02-0.839D-02-0.294D-01-0.790D-01 0.261D+00 0.852D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.71D-07 MaxDP=1.38D-04 DE=-5.34D-08 OVMax= 5.64D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.21D-07    CP:  8.12D-01  8.39D-01  9.17D-01  8.41D-01  9.27D-01
                    CP:  9.46D-01  1.27D+00  1.24D+00  1.31D+00  1.45D+00
                    CP:  1.21D+00  1.12D+00
 E= -3057.95904274702     Delta-E=       -0.000000014195 Rises=F Damp=F
 DIIS: error= 6.09D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.95904274702     IErMin=13 ErrMin= 6.09D-06
 ErrMax= 6.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-09 BMatP= 2.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-04-0.354D-04-0.100D-03-0.177D-03-0.363D-03 0.565D-03
 Coeff-Com:  0.335D-02 0.148D-02 0.179D-02-0.557D-01-0.494D-01 0.233D+00
 Coeff-Com:  0.866D+00
 Coeff:      0.224D-04-0.354D-04-0.100D-03-0.177D-03-0.363D-03 0.565D-03
 Coeff:      0.335D-02 0.148D-02 0.179D-02-0.557D-01-0.494D-01 0.233D+00
 Coeff:      0.866D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.65D-07 MaxDP=7.60D-05 DE=-1.42D-08 OVMax= 5.23D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.42D-07    CP:  8.12D-01  8.39D-01  9.17D-01  8.41D-01  9.27D-01
                    CP:  9.46D-01  1.27D+00  1.24D+00  1.31D+00  1.46D+00
                    CP:  1.25D+00  1.24D+00  1.25D+00
 E= -3057.95904275632     Delta-E=       -0.000000009301 Rises=F Damp=F
 DIIS: error= 5.45D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.95904275632     IErMin=14 ErrMin= 5.45D-06
 ErrMax= 5.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-09 BMatP= 8.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.763D-05-0.671D-05 0.285D-04 0.204D-04 0.318D-04-0.274D-03
 Coeff-Com: -0.673D-03 0.290D-02 0.646D-02 0.292D-01-0.810D-01-0.308D+00
 Coeff-Com: -0.365D-01 0.139D+01
 Coeff:      0.763D-05-0.671D-05 0.285D-04 0.204D-04 0.318D-04-0.274D-03
 Coeff:     -0.673D-03 0.290D-02 0.646D-02 0.292D-01-0.810D-01-0.308D+00
 Coeff:     -0.365D-01 0.139D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.75D-07 MaxDP=3.62D-05 DE=-9.30D-09 OVMax= 8.08D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  8.12D-01  8.39D-01  9.17D-01  8.41D-01  9.27D-01
                    CP:  9.46D-01  1.27D+00  1.24D+00  1.31D+00  1.46D+00
                    CP:  1.27D+00  1.36D+00  1.61D+00  1.97D+00
 E= -3057.95904276791     Delta-E=       -0.000000011582 Rises=F Damp=F
 DIIS: error= 4.48D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.95904276791     IErMin=15 ErrMin= 4.48D-06
 ErrMax= 4.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 4.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-04 0.256D-04 0.390D-04 0.821D-04 0.161D-04-0.540D-03
 Coeff-Com: -0.125D-02-0.128D-03-0.299D-02 0.137D-01 0.367D-01 0.240D-03
 Coeff-Com: -0.454D+00-0.472D+00 0.188D+01
 Coeff:     -0.168D-04 0.256D-04 0.390D-04 0.821D-04 0.161D-04-0.540D-03
 Coeff:     -0.125D-02-0.128D-03-0.299D-02 0.137D-01 0.367D-01 0.240D-03
 Coeff:     -0.454D+00-0.472D+00 0.188D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.48D-07 MaxDP=4.37D-05 DE=-1.16D-08 OVMax= 1.15D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.48D-07    CP:  8.12D-01  8.39D-01  9.17D-01  8.41D-01  9.27D-01
                    CP:  9.46D-01  1.27D+00  1.24D+00  1.31D+00  1.46D+00
                    CP:  1.27D+00  1.47D+00  2.04D+00  3.00D+00  2.08D+00
 E= -3057.95904278127     Delta-E=       -0.000000013361 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.95904278127     IErMin=16 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 3.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.978D-05 0.112D-04 0.951D-05 0.474D-04-0.392D-04-0.235D-03
 Coeff-Com: -0.340D-03-0.170D-02-0.133D-02-0.114D-01 0.650D-01 0.211D+00
 Coeff-Com: -0.160D+00-0.131D+01 0.754D+00 0.146D+01
 Coeff:     -0.978D-05 0.112D-04 0.951D-05 0.474D-04-0.392D-04-0.235D-03
 Coeff:     -0.340D-03-0.170D-02-0.133D-02-0.114D-01 0.650D-01 0.211D+00
 Coeff:     -0.160D+00-0.131D+01 0.754D+00 0.146D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.34D-07 MaxDP=5.48D-05 DE=-1.34D-08 OVMax= 1.41D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.98D-07    CP:  8.12D-01  8.39D-01  9.17D-01  8.41D-01  9.27D-01
                    CP:  9.46D-01  1.27D+00  1.24D+00  1.31D+00  1.45D+00
                    CP:  1.28D+00  1.61D+00  2.51D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00
 E= -3057.95904279294     Delta-E=       -0.000000011673 Rises=F Damp=F
 DIIS: error= 1.99D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.95904279294     IErMin=17 ErrMin= 1.99D-06
 ErrMax= 1.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-10 BMatP= 1.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.670D-05-0.113D-04-0.220D-04-0.396D-04 0.492D-04 0.382D-03
 Coeff-Com:  0.436D-03-0.128D-02 0.563D-03-0.797D-02 0.440D-02 0.551D-01
 Coeff-Com:  0.212D+00-0.112D+00-0.953D+00 0.468D+00 0.133D+01
 Coeff:      0.670D-05-0.113D-04-0.220D-04-0.396D-04 0.492D-04 0.382D-03
 Coeff:      0.436D-03-0.128D-02 0.563D-03-0.797D-02 0.440D-02 0.551D-01
 Coeff:      0.212D+00-0.112D+00-0.953D+00 0.468D+00 0.133D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.72D-07 MaxDP=3.92D-05 DE=-1.17D-08 OVMax= 1.11D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.24D-07    CP:  8.12D-01  8.39D-01  9.17D-01  8.41D-01  9.27D-01
                    CP:  9.46D-01  1.27D+00  1.24D+00  1.31D+00  1.45D+00
                    CP:  1.29D+00  1.71D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.95D+00
 E= -3057.95904279835     Delta-E=       -0.000000005406 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.95904279835     IErMin=18 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-10 BMatP= 8.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-05-0.463D-05-0.107D-04-0.289D-04 0.635D-04 0.287D-03
 Coeff-Com:  0.268D-03-0.246D-03-0.133D-02 0.792D-03-0.921D-02-0.378D-01
 Coeff-Com:  0.857D-01 0.338D+00-0.427D+00-0.356D+00 0.336D+00 0.107D+01
 Coeff:      0.340D-05-0.463D-05-0.107D-04-0.289D-04 0.635D-04 0.287D-03
 Coeff:      0.268D-03-0.246D-03-0.133D-02 0.792D-03-0.921D-02-0.378D-01
 Coeff:      0.857D-01 0.338D+00-0.427D+00-0.356D+00 0.336D+00 0.107D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.60D-07 MaxDP=1.38D-05 DE=-5.41D-09 OVMax= 3.80D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.21D-08    CP:  8.12D-01  8.39D-01  9.17D-01  8.41D-01  9.27D-01
                    CP:  9.46D-01  1.27D+00  1.24D+00  1.31D+00  1.45D+00
                    CP:  1.29D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.35D+00  1.48D+00
 E= -3057.95904279929     Delta-E=       -0.000000000940 Rises=F Damp=F
 DIIS: error= 8.59D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3057.95904279929     IErMin=19 ErrMin= 8.59D-07
 ErrMax= 8.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 3.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.569D-06 0.126D-05 0.261D-05 0.150D-05 0.105D-04 0.764D-05
 Coeff-Com:  0.144D-04 0.255D-03-0.760D-03 0.158D-02-0.410D-02-0.282D-01
 Coeff-Com: -0.268D-01 0.162D+00 0.124D+00-0.294D+00-0.283D+00 0.460D+00
 Coeff-Com:  0.889D+00
 Coeff:     -0.569D-06 0.126D-05 0.261D-05 0.150D-05 0.105D-04 0.764D-05
 Coeff:      0.144D-04 0.255D-03-0.760D-03 0.158D-02-0.410D-02-0.282D-01
 Coeff:     -0.268D-01 0.162D+00 0.124D+00-0.294D+00-0.283D+00 0.460D+00
 Coeff:      0.889D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.73D-08 MaxDP=7.62D-06 DE=-9.40D-10 OVMax= 1.81D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.27D-08    CP:  8.12D-01  8.39D-01  9.17D-01  8.41D-01  9.27D-01
                    CP:  9.46D-01  1.27D+00  1.24D+00  1.31D+00  1.45D+00
                    CP:  1.29D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.53D+00  1.70D+00  1.51D+00
 E= -3057.95904279985     Delta-E=       -0.000000000563 Rises=F Damp=F
 DIIS: error= 7.07D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95904279985     IErMin=20 ErrMin= 7.07D-07
 ErrMax= 7.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-05 0.189D-05 0.507D-05 0.126D-04-0.378D-04-0.149D-03
 Coeff-Com: -0.941D-04 0.259D-03 0.842D-03-0.501D-03 0.369D-03 0.611D-02
 Coeff-Com: -0.355D-01-0.902D-01 0.200D+00 0.782D-01-0.229D+00-0.343D+00
 Coeff-Com:  0.246D+00 0.117D+01
 Coeff:     -0.131D-05 0.189D-05 0.507D-05 0.126D-04-0.378D-04-0.149D-03
 Coeff:     -0.941D-04 0.259D-03 0.842D-03-0.501D-03 0.369D-03 0.611D-02
 Coeff:     -0.355D-01-0.902D-01 0.200D+00 0.782D-01-0.229D+00-0.343D+00
 Coeff:      0.246D+00 0.117D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.71D-08 MaxDP=6.27D-06 DE=-5.63D-10 OVMax= 1.47D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.95904280017     Delta-E=       -0.000000000317 Rises=F Damp=F
 DIIS: error= 5.82D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95904280017     IErMin=20 ErrMin= 5.82D-07
 ErrMax= 5.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-11 BMatP= 1.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-06-0.465D-06 0.161D-05-0.151D-04-0.475D-04-0.602D-04
 Coeff-Com: -0.704D-04 0.987D-03-0.219D-03 0.142D-02 0.173D-01 0.117D-01
 Coeff-Com: -0.127D+00-0.620D-01 0.247D+00 0.166D+00-0.432D+00-0.677D+00
 Coeff-Com:  0.264D+00 0.159D+01
 Coeff:     -0.183D-06-0.465D-06 0.161D-05-0.151D-04-0.475D-04-0.602D-04
 Coeff:     -0.704D-04 0.987D-03-0.219D-03 0.142D-02 0.173D-01 0.117D-01
 Coeff:     -0.127D+00-0.620D-01 0.247D+00 0.166D+00-0.432D+00-0.677D+00
 Coeff:      0.264D+00 0.159D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.01D-07 MaxDP=1.12D-05 DE=-3.17D-10 OVMax= 1.94D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.00D-07    CP:  1.00D+00
 E= -3057.95904280048     Delta-E=       -0.000000000310 Rises=F Damp=F
 DIIS: error= 4.31D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95904280048     IErMin=20 ErrMin= 4.31D-07
 ErrMax= 4.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 7.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-05-0.700D-05 0.487D-04 0.141D-03 0.556D-05-0.361D-03
 Coeff-Com: -0.120D-02 0.124D-02 0.340D-02 0.764D-03 0.137D-01 0.393D-01
 Coeff-Com: -0.126D+00-0.386D-01 0.184D+00 0.235D+00-0.282D+00-0.911D+00
 Coeff-Com:  0.144D+00 0.174D+01
 Coeff:     -0.281D-05-0.700D-05 0.487D-04 0.141D-03 0.556D-05-0.361D-03
 Coeff:     -0.120D-02 0.124D-02 0.340D-02 0.764D-03 0.137D-01 0.393D-01
 Coeff:     -0.126D+00-0.386D-01 0.184D+00 0.235D+00-0.282D+00-0.911D+00
 Coeff:      0.144D+00 0.174D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.84D-08 MaxDP=1.04D-05 DE=-3.10D-10 OVMax= 2.22D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.21D-08    CP:  1.00D+00  1.88D+00
 E= -3057.95904280074     Delta-E=       -0.000000000263 Rises=F Damp=F
 DIIS: error= 2.63D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95904280074     IErMin=20 ErrMin= 2.63D-07
 ErrMax= 2.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 4.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.400D-06 0.546D-05 0.262D-04 0.257D-04 0.466D-06-0.567D-03
 Coeff-Com: -0.213D-03 0.259D-03-0.682D-02-0.751D-02 0.587D-01 0.396D-01
 Coeff-Com: -0.132D+00-0.865D-01 0.242D+00 0.358D+00-0.153D+00-0.899D+00
 Coeff-Com:  0.363D-01 0.155D+01
 Coeff:     -0.400D-06 0.546D-05 0.262D-04 0.257D-04 0.466D-06-0.567D-03
 Coeff:     -0.213D-03 0.259D-03-0.682D-02-0.751D-02 0.587D-01 0.396D-01
 Coeff:     -0.132D+00-0.865D-01 0.242D+00 0.358D+00-0.153D+00-0.899D+00
 Coeff:      0.363D-01 0.155D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.61D-08 MaxDP=1.02D-05 DE=-2.63D-10 OVMax= 1.59D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.61D-08    CP:  1.00D+00  2.32D+00  2.20D+00
 E= -3057.95904280106     Delta-E=       -0.000000000318 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95904280106     IErMin=20 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-12 BMatP= 1.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-04-0.297D-04 0.425D-04 0.106D-03 0.275D-03-0.825D-03
 Coeff-Com: -0.136D-02-0.548D-02-0.516D-02 0.196D-01 0.606D-01-0.525D-01
 Coeff-Com: -0.115D+00 0.282D-01 0.290D+00 0.320D+00-0.476D+00-0.775D+00
 Coeff-Com:  0.657D+00 0.106D+01
 Coeff:     -0.182D-04-0.297D-04 0.425D-04 0.106D-03 0.275D-03-0.825D-03
 Coeff:     -0.136D-02-0.548D-02-0.516D-02 0.196D-01 0.606D-01-0.525D-01
 Coeff:     -0.115D+00 0.282D-01 0.290D+00 0.320D+00-0.476D+00-0.775D+00
 Coeff:      0.657D+00 0.106D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.24D-08 MaxDP=4.84D-06 DE=-3.18D-10 OVMax= 8.93D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00  2.60D+00  2.84D+00  1.37D+00
 E= -3057.95904280097     Delta-E=        0.000000000088 Rises=F Damp=F
 DIIS: error= 4.75D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.95904280106     IErMin=20 ErrMin= 4.75D-08
 ErrMax= 4.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 7.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.439D-05-0.461D-05-0.506D-04 0.248D-03-0.156D-03-0.123D-03
 Coeff-Com:  0.526D-03 0.431D-02-0.127D-01-0.900D-02 0.315D-01 0.961D-02
 Coeff-Com: -0.659D-01-0.540D-01 0.113D+00 0.180D+00-0.185D+00-0.360D+00
 Coeff-Com:  0.268D+00 0.108D+01
 Coeff:     -0.439D-05-0.461D-05-0.506D-04 0.248D-03-0.156D-03-0.123D-03
 Coeff:      0.526D-03 0.431D-02-0.127D-01-0.900D-02 0.315D-01 0.961D-02
 Coeff:     -0.659D-01-0.540D-01 0.113D+00 0.180D+00-0.185D+00-0.360D+00
 Coeff:      0.268D+00 0.108D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.27D-08 MaxDP=3.98D-06 DE= 8.82D-11 OVMax= 3.49D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.19D-09    CP:  1.00D+00  2.78D+00  2.90D+00  1.26D+00  2.00D+00
 E= -3057.95904280093     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 2.51D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.95904280106     IErMin=20 ErrMin= 2.51D-08
 ErrMax= 2.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-13 BMatP= 1.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-05 0.419D-05 0.414D-06 0.860D-04 0.146D-03 0.122D-02
 Coeff-Com:  0.255D-03-0.698D-02-0.609D-02 0.146D-01 0.153D-01-0.212D-01
 Coeff-Com: -0.533D-01-0.187D-01 0.113D+00 0.794D-01-0.189D+00-0.124D+00
 Coeff-Com:  0.205D+00 0.991D+00
 Coeff:     -0.200D-05 0.419D-05 0.414D-06 0.860D-04 0.146D-03 0.122D-02
 Coeff:      0.255D-03-0.698D-02-0.609D-02 0.146D-01 0.153D-01-0.212D-01
 Coeff:     -0.533D-01-0.187D-01 0.113D+00 0.794D-01-0.189D+00-0.124D+00
 Coeff:      0.205D+00 0.991D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.13D-09 MaxDP=1.14D-06 DE= 4.37D-11 OVMax= 8.84D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.89D-09    CP:  1.00D+00  2.83D+00  2.88D+00  1.29D+00  2.35D+00
                    CP:  1.22D+00
 E= -3057.95904280090     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 2.29D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3057.95904280106     IErMin=20 ErrMin= 2.29D-08
 ErrMax= 2.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-13 BMatP= 3.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-04-0.391D-04 0.690D-04 0.544D-04 0.321D-03-0.578D-03
 Coeff-Com: -0.256D-03-0.120D-02 0.215D-03 0.453D-02 0.299D-02-0.116D-01
 Coeff-Com: -0.248D-01 0.146D-01 0.555D-01-0.142D-01-0.770D-01-0.852D-01
 Coeff-Com:  0.264D+00 0.873D+00
 Coeff:      0.111D-04-0.391D-04 0.690D-04 0.544D-04 0.321D-03-0.578D-03
 Coeff:     -0.256D-03-0.120D-02 0.215D-03 0.453D-02 0.299D-02-0.116D-01
 Coeff:     -0.248D-01 0.146D-01 0.555D-01-0.142D-01-0.770D-01-0.852D-01
 Coeff:      0.264D+00 0.873D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.52D-09 MaxDP=2.27D-07 DE= 2.82D-11 OVMax= 2.78D-07

 Error on total polarization charges =  0.01597
 SCF Done:  E(UBHandHLYP) =  -3057.95904280     A.U. after   27 cycles
            NFock= 27  Conv=0.15D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053133618631D+03 PE=-1.242959999859D+04 EE= 3.721643344467D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Wed Jun 30 11:59:39 2021, MaxMem=  4294967296 cpu:     20156.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11205244D+03


 **** Warning!!: The largest beta MO coefficient is  0.11351077D+03

 Leave Link  801 at Wed Jun 30 11:59:39 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Wed Jun 30 11:59:43 2021, MaxMem=  4294967296 cpu:        55.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jun 30 11:59:44 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     279
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jun 30 12:20:40 2021, MaxMem=  4294967296 cpu:     19833.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.15D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.35D+01 6.10D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.36D-01 8.48D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.09D-03 3.16D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.10D-05 3.79D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.92D-07 5.28D-05.
    122 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.92D-09 3.39D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.38D-11 3.18D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.23D-13 2.70D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 6.83D-15 3.89D-09.
      1 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 6.26D-16 1.15D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   998 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      236.18 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jun 30 16:51:27 2021, MaxMem=  4294967296 cpu:    135139.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37917-102.72966 -39.75335 -34.83275 -34.83149
 Alpha  occ. eigenvalues --  -34.79516 -19.77287 -19.77267 -19.73395 -19.73341
 Alpha  occ. eigenvalues --  -19.70940 -19.67192 -14.85416 -14.85412 -10.78080
 Alpha  occ. eigenvalues --  -10.78039 -10.66669 -10.66642 -10.61118 -10.61099
 Alpha  occ. eigenvalues --  -10.57813 -10.57778 -10.57287 -10.57281  -9.80635
 Alpha  occ. eigenvalues --   -7.45521  -7.45457  -7.45426  -4.78323  -3.23440
 Alpha  occ. eigenvalues --   -3.23273  -3.16021  -1.32245  -1.32188  -1.22523
 Alpha  occ. eigenvalues --   -1.22347  -1.18220  -1.14467  -1.08555  -1.08357
 Alpha  occ. eigenvalues --   -0.93975  -0.93859  -0.86039  -0.85840  -0.84433
 Alpha  occ. eigenvalues --   -0.80240  -0.80219  -0.75851  -0.75793  -0.70132
 Alpha  occ. eigenvalues --   -0.69925  -0.67798  -0.67626  -0.65791  -0.65386
 Alpha  occ. eigenvalues --   -0.64470  -0.61025  -0.60811  -0.59969  -0.59354
 Alpha  occ. eigenvalues --   -0.59225  -0.58589  -0.58503  -0.57092  -0.55985
 Alpha  occ. eigenvalues --   -0.55505  -0.54488  -0.54127  -0.53980  -0.53241
 Alpha  occ. eigenvalues --   -0.52984  -0.52415  -0.51141  -0.50202  -0.50093
 Alpha  occ. eigenvalues --   -0.47894  -0.47526  -0.47102  -0.46231  -0.45943
 Alpha  occ. eigenvalues --   -0.45330  -0.45257  -0.44883  -0.44240  -0.43787
 Alpha  occ. eigenvalues --   -0.42692  -0.42324  -0.41396  -0.41252  -0.41013
 Alpha  occ. eigenvalues --   -0.40269  -0.40038  -0.39381  -0.37377  -0.33500
 Alpha  occ. eigenvalues --   -0.33362  -0.33052
 Alpha virt. eigenvalues --   -0.00996   0.00412   0.00575   0.01548   0.01617
 Alpha virt. eigenvalues --    0.01832   0.02358   0.02778   0.03420   0.03698
 Alpha virt. eigenvalues --    0.04032   0.04496   0.04675   0.05118   0.05287
 Alpha virt. eigenvalues --    0.05893   0.06294   0.06696   0.06730   0.07191
 Alpha virt. eigenvalues --    0.07562   0.07914   0.08064   0.08848   0.09134
 Alpha virt. eigenvalues --    0.09663   0.09754   0.09923   0.10442   0.10838
 Alpha virt. eigenvalues --    0.11167   0.11214   0.11949   0.12185   0.12451
 Alpha virt. eigenvalues --    0.12715   0.12846   0.13430   0.13701   0.13971
 Alpha virt. eigenvalues --    0.14188   0.14512   0.14686   0.14887   0.15172
 Alpha virt. eigenvalues --    0.15203   0.15465   0.15682   0.15887   0.16212
 Alpha virt. eigenvalues --    0.16298   0.16551   0.16847   0.16965   0.17159
 Alpha virt. eigenvalues --    0.17471   0.17578   0.18006   0.18280   0.18757
 Alpha virt. eigenvalues --    0.19232   0.19287   0.19417   0.19526   0.19603
 Alpha virt. eigenvalues --    0.20028   0.20251   0.20557   0.20762   0.20846
 Alpha virt. eigenvalues --    0.21353   0.21459   0.21910   0.22287   0.22446
 Alpha virt. eigenvalues --    0.22700   0.23119   0.23413   0.23641   0.23833
 Alpha virt. eigenvalues --    0.24313   0.24708   0.24861   0.25063   0.25255
 Alpha virt. eigenvalues --    0.25698   0.25833   0.26226   0.26508   0.26693
 Alpha virt. eigenvalues --    0.27034   0.27392   0.28138   0.28393   0.28697
 Alpha virt. eigenvalues --    0.28849   0.29172   0.29670   0.30033   0.30060
 Alpha virt. eigenvalues --    0.30581   0.30829   0.31393   0.31791   0.31887
 Alpha virt. eigenvalues --    0.31966   0.32879   0.33150   0.33522   0.33686
 Alpha virt. eigenvalues --    0.33965   0.34693   0.35288   0.35352   0.35449
 Alpha virt. eigenvalues --    0.35915   0.36366   0.36681   0.36989   0.37155
 Alpha virt. eigenvalues --    0.37646   0.37819   0.38383   0.38465   0.39053
 Alpha virt. eigenvalues --    0.39390   0.40111   0.40327   0.40900   0.41377
 Alpha virt. eigenvalues --    0.42093   0.42218   0.42884   0.43139   0.43763
 Alpha virt. eigenvalues --    0.43989   0.44771   0.45455   0.45852   0.46168
 Alpha virt. eigenvalues --    0.46632   0.47106   0.47309   0.47871   0.48342
 Alpha virt. eigenvalues --    0.49064   0.50093   0.50262   0.51241   0.51703
 Alpha virt. eigenvalues --    0.52755   0.53187   0.54029   0.54328   0.54631
 Alpha virt. eigenvalues --    0.54911   0.56126   0.56709   0.56881   0.57376
 Alpha virt. eigenvalues --    0.58719   0.58938   0.59960   0.60481   0.61783
 Alpha virt. eigenvalues --    0.62260   0.62621   0.62967   0.63357   0.63523
 Alpha virt. eigenvalues --    0.64498   0.65247   0.65748   0.65819   0.66456
 Alpha virt. eigenvalues --    0.67493   0.69005   0.69062   0.69701   0.70670
 Alpha virt. eigenvalues --    0.71334   0.71776   0.71984   0.72122   0.72944
 Alpha virt. eigenvalues --    0.73446   0.74520   0.75161   0.75666   0.75850
 Alpha virt. eigenvalues --    0.76270   0.76578   0.77433   0.77936   0.78078
 Alpha virt. eigenvalues --    0.78794   0.79039   0.79694   0.80085   0.81213
 Alpha virt. eigenvalues --    0.81255   0.81777   0.82379   0.82583   0.83675
 Alpha virt. eigenvalues --    0.83818   0.84424   0.84795   0.85182   0.86049
 Alpha virt. eigenvalues --    0.86417   0.87790   0.88576   0.89484   0.90477
 Alpha virt. eigenvalues --    0.91423   0.92621   0.94826   0.95638   0.96489
 Alpha virt. eigenvalues --    0.97762   0.99169   0.99910   1.01205   1.01713
 Alpha virt. eigenvalues --    1.02638   1.03990   1.06100   1.06945   1.07973
 Alpha virt. eigenvalues --    1.08368   1.10793   1.11435   1.11478   1.12418
 Alpha virt. eigenvalues --    1.13469   1.14275   1.14745   1.16179   1.17213
 Alpha virt. eigenvalues --    1.18369   1.18800   1.19749   1.20315   1.20920
 Alpha virt. eigenvalues --    1.21384   1.21919   1.22293   1.22918   1.24135
 Alpha virt. eigenvalues --    1.25662   1.27284   1.27550   1.29418   1.30135
 Alpha virt. eigenvalues --    1.30895   1.31612   1.32176   1.33482   1.34449
 Alpha virt. eigenvalues --    1.34986   1.35215   1.36468   1.38574   1.40414
 Alpha virt. eigenvalues --    1.41139   1.42123   1.43199   1.44032   1.44654
 Alpha virt. eigenvalues --    1.45714   1.48496   1.49103   1.50908   1.53109
 Alpha virt. eigenvalues --    1.53990   1.54155   1.55684   1.55844   1.56333
 Alpha virt. eigenvalues --    1.56909   1.57831   1.58400   1.58600   1.58823
 Alpha virt. eigenvalues --    1.59818   1.60131   1.60991   1.62038   1.62893
 Alpha virt. eigenvalues --    1.63344   1.63975   1.65778   1.66009   1.66872
 Alpha virt. eigenvalues --    1.67831   1.68256   1.68553   1.68790   1.69271
 Alpha virt. eigenvalues --    1.70791   1.71075   1.71921   1.72876   1.73287
 Alpha virt. eigenvalues --    1.74403   1.75409   1.76331   1.76793   1.77092
 Alpha virt. eigenvalues --    1.77585   1.78523   1.79423   1.80035   1.80264
 Alpha virt. eigenvalues --    1.80939   1.81097   1.81784   1.83281   1.84083
 Alpha virt. eigenvalues --    1.85114   1.86483   1.86899   1.87181   1.87766
 Alpha virt. eigenvalues --    1.89346   1.89645   1.90154   1.90398   1.91441
 Alpha virt. eigenvalues --    1.92510   1.92946   1.93842   1.95028   1.99937
 Alpha virt. eigenvalues --    2.00291   2.01076   2.01493   2.02096   2.03719
 Alpha virt. eigenvalues --    2.04019   2.04282   2.07056   2.07725   2.08961
 Alpha virt. eigenvalues --    2.09162   2.10733   2.11679   2.12952   2.13627
 Alpha virt. eigenvalues --    2.14909   2.16126   2.16217   2.17042   2.18083
 Alpha virt. eigenvalues --    2.18257   2.20634   2.21162   2.22690   2.22937
 Alpha virt. eigenvalues --    2.25531   2.26393   2.27629   2.27851   2.29071
 Alpha virt. eigenvalues --    2.29385   2.29652   2.30126   2.33242   2.34036
 Alpha virt. eigenvalues --    2.34984   2.36336   2.37276   2.39052   2.41232
 Alpha virt. eigenvalues --    2.45104   2.45311   2.45547   2.48062   2.49565
 Alpha virt. eigenvalues --    2.50680   2.53255   2.53593   2.54193   2.57612
 Alpha virt. eigenvalues --    2.58897   2.60211   2.60612   2.61666   2.62729
 Alpha virt. eigenvalues --    2.63136   2.63553   2.64323   2.64777   2.65049
 Alpha virt. eigenvalues --    2.65374   2.65955   2.66755   2.67328   2.67980
 Alpha virt. eigenvalues --    2.68025   2.71103   2.71864   2.73028   2.73660
 Alpha virt. eigenvalues --    2.74498   2.75822   2.76401   2.77072   2.78134
 Alpha virt. eigenvalues --    2.78974   2.79380   2.80146   2.80689   2.81631
 Alpha virt. eigenvalues --    2.82529   2.83777   2.84683   2.85616   2.86504
 Alpha virt. eigenvalues --    2.87836   2.89814   2.90588   2.91327   2.92597
 Alpha virt. eigenvalues --    2.92861   2.96581   2.97378   2.99066   3.00168
 Alpha virt. eigenvalues --    3.01401   3.02421   3.03023   3.04235   3.06825
 Alpha virt. eigenvalues --    3.07685   3.08923   3.09383   3.11256   3.12642
 Alpha virt. eigenvalues --    3.13102   3.14762   3.15263   3.16228   3.17580
 Alpha virt. eigenvalues --    3.18254   3.20408   3.21360   3.24189   3.24915
 Alpha virt. eigenvalues --    3.26945   3.27186   3.28860   3.29713   3.30120
 Alpha virt. eigenvalues --    3.33481   3.33531   3.33862   3.36405   3.37216
 Alpha virt. eigenvalues --    3.39750   3.41022   3.42260   3.45350   3.45878
 Alpha virt. eigenvalues --    3.48729   3.49653   3.50461   3.60194   3.60632
 Alpha virt. eigenvalues --    3.72936   3.73181   3.74177   3.76234   3.81843
 Alpha virt. eigenvalues --    3.85210   3.85548   3.88192   3.94804   3.94960
 Alpha virt. eigenvalues --    3.95011   3.95326   3.98479   3.98782   3.98847
 Alpha virt. eigenvalues --    3.99906   4.00370   4.01810   4.02624   4.03480
 Alpha virt. eigenvalues --    4.05104   4.06538   4.08447   4.09312   4.09660
 Alpha virt. eigenvalues --    4.10217   4.12926   4.15383   4.17861   4.24749
 Alpha virt. eigenvalues --    4.25536   4.26994   4.28025   4.40797   4.41168
 Alpha virt. eigenvalues --    4.42805   4.47531   4.48142   4.54122   4.54198
 Alpha virt. eigenvalues --    4.89984   4.90671   4.98862   4.99759   5.17119
 Alpha virt. eigenvalues --    5.19498   5.21018   5.27103   5.30697   5.33223
 Alpha virt. eigenvalues --    5.47831   5.48958   5.59387   5.61863   5.62366
 Alpha virt. eigenvalues --    5.66475   5.85117   5.86944   5.87724   5.88393
 Alpha virt. eigenvalues --    6.13233   6.14810   7.64384   7.67344   7.68928
 Alpha virt. eigenvalues --    7.81061   7.86552  10.14476  10.16999  10.22167
 Alpha virt. eigenvalues --   10.27947  24.21201  24.21304  24.26089  24.27181
 Alpha virt. eigenvalues --   24.28371  24.28420  24.42176  24.42288  24.43173
 Alpha virt. eigenvalues --   24.43793  26.50135  26.65546  26.82545  33.05774
 Alpha virt. eigenvalues --   36.12197  36.13275  43.74974  43.78924  43.83697
 Alpha virt. eigenvalues --   50.49569  50.50295  50.52568  50.55517  50.61462
 Alpha virt. eigenvalues --   50.62872 185.57884 217.19828 982.37110
  Beta  occ. eigenvalues -- -325.37914-102.72969 -39.72310 -34.79626 -34.79527
  Beta  occ. eigenvalues --  -34.78755 -19.77281 -19.77262 -19.73226 -19.73175
  Beta  occ. eigenvalues --  -19.70946 -19.67192 -14.85204 -14.85203 -10.78085
  Beta  occ. eigenvalues --  -10.78044 -10.66672 -10.66645 -10.61114 -10.61095
  Beta  occ. eigenvalues --  -10.57813 -10.57778 -10.57285 -10.57279  -9.80637
  Beta  occ. eigenvalues --   -7.45527  -7.45460  -7.45428  -4.71590  -3.14003
  Beta  occ. eigenvalues --   -3.12980  -3.12946  -1.32138  -1.32081  -1.22298
  Beta  occ. eigenvalues --   -1.22106  -1.18228  -1.14467  -1.08238  -1.08011
  Beta  occ. eigenvalues --   -0.93906  -0.93775  -0.86003  -0.85800  -0.84440
  Beta  occ. eigenvalues --   -0.80237  -0.80215  -0.75728  -0.75594  -0.70032
  Beta  occ. eigenvalues --   -0.69852  -0.67235  -0.65650  -0.65260  -0.64839
  Beta  occ. eigenvalues --   -0.64457  -0.60810  -0.59765  -0.59221  -0.59042
  Beta  occ. eigenvalues --   -0.58504  -0.57944  -0.56935  -0.54812  -0.54132
  Beta  occ. eigenvalues --   -0.53767  -0.53436  -0.52884  -0.52730  -0.51426
  Beta  occ. eigenvalues --   -0.51277  -0.50674  -0.50052  -0.49525  -0.47811
  Beta  occ. eigenvalues --   -0.47145  -0.47022  -0.46271  -0.45831  -0.45478
  Beta  occ. eigenvalues --   -0.44946  -0.44627  -0.44589  -0.43684  -0.43274
  Beta  occ. eigenvalues --   -0.42664  -0.41370  -0.41235  -0.40670  -0.40574
  Beta  occ. eigenvalues --   -0.40192  -0.39410  -0.39380  -0.33346  -0.33119
  Beta  occ. eigenvalues --   -0.33032
  Beta virt. eigenvalues --   -0.02886  -0.00980   0.00423   0.00599   0.01557
  Beta virt. eigenvalues --    0.01635   0.01851   0.02363   0.02806   0.03423
  Beta virt. eigenvalues --    0.03703   0.04037   0.04512   0.04682   0.05120
  Beta virt. eigenvalues --    0.05291   0.05910   0.06297   0.06708   0.06735
  Beta virt. eigenvalues --    0.07202   0.07569   0.07915   0.08069   0.08853
  Beta virt. eigenvalues --    0.09143   0.09672   0.09777   0.09924   0.10451
  Beta virt. eigenvalues --    0.10846   0.11180   0.11232   0.11950   0.12196
  Beta virt. eigenvalues --    0.12498   0.12719   0.12856   0.13441   0.13709
  Beta virt. eigenvalues --    0.13978   0.14199   0.14525   0.14690   0.14933
  Beta virt. eigenvalues --    0.15199   0.15285   0.15474   0.15685   0.15902
  Beta virt. eigenvalues --    0.16226   0.16313   0.16555   0.16858   0.17059
  Beta virt. eigenvalues --    0.17167   0.17476   0.17589   0.18017   0.18300
  Beta virt. eigenvalues --    0.18771   0.19256   0.19306   0.19433   0.19578
  Beta virt. eigenvalues --    0.19632   0.20039   0.20283   0.20621   0.20778
  Beta virt. eigenvalues --    0.20861   0.21397   0.21464   0.21935   0.22311
  Beta virt. eigenvalues --    0.22455   0.22719   0.23133   0.23463   0.23655
  Beta virt. eigenvalues --    0.23856   0.24356   0.24746   0.24866   0.25094
  Beta virt. eigenvalues --    0.25268   0.25732   0.25848   0.26239   0.26526
  Beta virt. eigenvalues --    0.26722   0.27056   0.27403   0.28171   0.28430
  Beta virt. eigenvalues --    0.28709   0.28873   0.29211   0.29691   0.30062
  Beta virt. eigenvalues --    0.30113   0.30607   0.30863   0.31431   0.31808
  Beta virt. eigenvalues --    0.31921   0.32016   0.32912   0.33187   0.33571
  Beta virt. eigenvalues --    0.33727   0.33991   0.34746   0.35373   0.35401
  Beta virt. eigenvalues --    0.35490   0.35934   0.36381   0.36689   0.37005
  Beta virt. eigenvalues --    0.37181   0.37673   0.37848   0.38412   0.38520
  Beta virt. eigenvalues --    0.39081   0.39420   0.40157   0.40360   0.40932
  Beta virt. eigenvalues --    0.41417   0.42125   0.42251   0.42906   0.43284
  Beta virt. eigenvalues --    0.43824   0.44032   0.44795   0.45518   0.45910
  Beta virt. eigenvalues --    0.46240   0.46662   0.47123   0.47336   0.47888
  Beta virt. eigenvalues --    0.48359   0.49105   0.50148   0.50292   0.51252
  Beta virt. eigenvalues --    0.51779   0.52816   0.53318   0.54058   0.54361
  Beta virt. eigenvalues --    0.54686   0.54971   0.56186   0.56752   0.56933
  Beta virt. eigenvalues --    0.57408   0.58839   0.58989   0.60052   0.60501
  Beta virt. eigenvalues --    0.61807   0.62283   0.62643   0.63013   0.63387
  Beta virt. eigenvalues --    0.63558   0.64540   0.65264   0.65776   0.65880
  Beta virt. eigenvalues --    0.66500   0.67522   0.69034   0.69098   0.69734
  Beta virt. eigenvalues --    0.70707   0.71359   0.71788   0.72026   0.72166
  Beta virt. eigenvalues --    0.73023   0.73509   0.74577   0.75170   0.75681
  Beta virt. eigenvalues --    0.75867   0.76286   0.76608   0.77448   0.77973
  Beta virt. eigenvalues --    0.78106   0.78813   0.79062   0.79718   0.80128
  Beta virt. eigenvalues --    0.81226   0.81276   0.81789   0.82421   0.82628
  Beta virt. eigenvalues --    0.83699   0.83863   0.84517   0.84874   0.85261
  Beta virt. eigenvalues --    0.86073   0.86430   0.87900   0.88588   0.89517
  Beta virt. eigenvalues --    0.90969   0.91472   0.92832   0.94904   0.95709
  Beta virt. eigenvalues --    0.96548   0.97807   0.99466   0.99955   1.01248
  Beta virt. eigenvalues --    1.01797   1.02702   1.04150   1.06127   1.06980
  Beta virt. eigenvalues --    1.08081   1.08575   1.10839   1.11503   1.11639
  Beta virt. eigenvalues --    1.12447   1.13478   1.14327   1.14768   1.16200
  Beta virt. eigenvalues --    1.17233   1.18405   1.18866   1.19777   1.20362
  Beta virt. eigenvalues --    1.21046   1.21434   1.21967   1.22307   1.23027
  Beta virt. eigenvalues --    1.24219   1.25702   1.27321   1.27589   1.29468
  Beta virt. eigenvalues --    1.30152   1.30934   1.31643   1.32212   1.33521
  Beta virt. eigenvalues --    1.34479   1.35015   1.35246   1.36525   1.38757
  Beta virt. eigenvalues --    1.40441   1.41181   1.42461   1.43295   1.44162
  Beta virt. eigenvalues --    1.44764   1.45801   1.48549   1.49139   1.51005
  Beta virt. eigenvalues --    1.53141   1.54006   1.54220   1.55756   1.55887
  Beta virt. eigenvalues --    1.56414   1.56936   1.57901   1.58428   1.58727
  Beta virt. eigenvalues --    1.58849   1.59833   1.60156   1.61018   1.62214
  Beta virt. eigenvalues --    1.62932   1.63364   1.64046   1.65806   1.66048
  Beta virt. eigenvalues --    1.66950   1.67884   1.68273   1.68575   1.68820
  Beta virt. eigenvalues --    1.69526   1.70857   1.71151   1.72162   1.73235
  Beta virt. eigenvalues --    1.73459   1.74917   1.75513   1.76355   1.76823
  Beta virt. eigenvalues --    1.77236   1.77662   1.78565   1.79478   1.80060
  Beta virt. eigenvalues --    1.80332   1.81012   1.81147   1.81832   1.83348
  Beta virt. eigenvalues --    1.84116   1.85164   1.86527   1.86978   1.87318
  Beta virt. eigenvalues --    1.87829   1.89532   1.89675   1.90231   1.90510
  Beta virt. eigenvalues --    1.91527   1.92551   1.93012   1.93871   1.95222
  Beta virt. eigenvalues --    2.00006   2.00562   2.01151   2.01642   2.02220
  Beta virt. eigenvalues --    2.03892   2.04082   2.04487   2.07232   2.07827
  Beta virt. eigenvalues --    2.09121   2.09307   2.10824   2.12191   2.13037
  Beta virt. eigenvalues --    2.13723   2.14963   2.16177   2.16296   2.17111
  Beta virt. eigenvalues --    2.18124   2.18297   2.20745   2.21252   2.22757
  Beta virt. eigenvalues --    2.23283   2.25629   2.26450   2.27904   2.28065
  Beta virt. eigenvalues --    2.29120   2.29441   2.29732   2.30305   2.34342
  Beta virt. eigenvalues --    2.35116   2.35284   2.36622   2.37495   2.39131
  Beta virt. eigenvalues --    2.41786   2.45150   2.45537   2.45753   2.48538
  Beta virt. eigenvalues --    2.49624   2.51864   2.53381   2.53641   2.54223
  Beta virt. eigenvalues --    2.57640   2.58909   2.60277   2.60722   2.61750
  Beta virt. eigenvalues --    2.62782   2.63191   2.63606   2.64334   2.64796
  Beta virt. eigenvalues --    2.65076   2.65512   2.65993   2.66778   2.67353
  Beta virt. eigenvalues --    2.68016   2.68079   2.71190   2.72305   2.73163
  Beta virt. eigenvalues --    2.73768   2.74568   2.75852   2.76460   2.77094
  Beta virt. eigenvalues --    2.78191   2.79064   2.79505   2.80215   2.80710
  Beta virt. eigenvalues --    2.81662   2.82584   2.83799   2.84697   2.85645
  Beta virt. eigenvalues --    2.86541   2.87871   2.89864   2.90614   2.91393
  Beta virt. eigenvalues --    2.92697   2.92956   2.96714   2.97423   2.99121
  Beta virt. eigenvalues --    3.00212   3.01491   3.02539   3.03153   3.04494
  Beta virt. eigenvalues --    3.06968   3.07733   3.09017   3.09419   3.11357
  Beta virt. eigenvalues --    3.12758   3.13167   3.14808   3.15302   3.16766
  Beta virt. eigenvalues --    3.17600   3.18404   3.20492   3.21416   3.24192
  Beta virt. eigenvalues --    3.24989   3.26987   3.27258   3.28932   3.29749
  Beta virt. eigenvalues --    3.30183   3.33503   3.33561   3.33953   3.36467
  Beta virt. eigenvalues --    3.37419   3.39846   3.41086   3.42307   3.45447
  Beta virt. eigenvalues --    3.45952   3.48735   3.49755   3.50540   3.60242
  Beta virt. eigenvalues --    3.60661   3.73054   3.73264   3.74337   3.76441
  Beta virt. eigenvalues --    3.82048   3.85309   3.85628   3.88194   3.94818
  Beta virt. eigenvalues --    3.94970   3.95015   3.95338   3.98524   3.98821
  Beta virt. eigenvalues --    3.98867   3.99925   4.00903   4.02155   4.03111
  Beta virt. eigenvalues --    4.03816   4.07115   4.08793   4.09198   4.09413
  Beta virt. eigenvalues --    4.10611   4.11802   4.13518   4.19330   4.20839
  Beta virt. eigenvalues --    4.24849   4.26665   4.27637   4.28453   4.41267
  Beta virt. eigenvalues --    4.41763   4.44060   4.47560   4.48488   4.54334
  Beta virt. eigenvalues --    4.54418   4.90110   4.90803   4.98978   4.99873
  Beta virt. eigenvalues --    5.17120   5.19495   5.21016   5.27224   5.30816
  Beta virt. eigenvalues --    5.33239   5.48161   5.49297   5.59394   5.61902
  Beta virt. eigenvalues --    5.62398   5.66485   5.85181   5.86991   5.87724
  Beta virt. eigenvalues --    5.88394   6.13356   6.14957   7.66330   7.68735
  Beta virt. eigenvalues --    7.71010   7.88662   7.92153  10.14543  10.20725
  Beta virt. eigenvalues --   10.23553  10.32023  24.21200  24.21303  24.26086
  Beta virt. eigenvalues --   24.27178  24.28372  24.28422  24.42178  24.42289
  Beta virt. eigenvalues --   24.43173  24.43794  26.50133  26.65545  26.82542
  Beta virt. eigenvalues --   33.08714  36.12375  36.13452  43.77890  43.80005
  Beta virt. eigenvalues --   43.86816  50.49598  50.50324  50.52568  50.55512
  Beta virt. eigenvalues --   50.61572  50.62981 185.58920 217.19825 982.37303
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   22.142102  -6.451007  -0.427471  -0.006338   0.053934  -0.099475
     2  C   -6.451007  10.207383  -0.164470  -0.010868  -0.090794   0.082450
     3  C   -0.427471  -0.164470   6.154159   0.390570   0.415294   0.392990
     4  H   -0.006338  -0.010868   0.390570   0.556521  -0.016585  -0.048005
     5  H    0.053934  -0.090794   0.415294  -0.016585   0.528467  -0.035455
     6  H   -0.099475   0.082450   0.392990  -0.048005  -0.035455   0.536356
     7  C    1.354155  -1.031561  -0.400718  -0.005471  -0.014676  -0.015237
     8  H   -0.124965  -0.066311   0.041931  -0.004125   0.005045  -0.000968
     9  H    0.066224   0.075076  -0.023270  -0.001203   0.002047   0.003376
    10  H   -0.055698  -0.046198   0.012110  -0.001149  -0.003029   0.007281
    11  C   -7.139330   1.720256   0.468872   0.015979   0.005661  -0.009713
    12  O    0.320071  -0.095601  -0.000702   0.001006  -0.000259   0.002012
    13  N   -1.861334   0.326036   0.199297  -0.003347  -0.007954   0.011744
    14  H   -0.056006   0.031650   0.006631  -0.000922  -0.000477   0.001670
    15  H   -0.278236   0.152567  -0.038059   0.001025   0.001236  -0.001273
    16  Cu  -1.076504   0.431250  -0.161141  -0.002068  -0.002366  -0.001921
    17  H   -0.002645  -0.000036  -0.000016  -0.000009   0.000000   0.000008
    18  H    0.000353  -0.000037   0.000010   0.000003   0.000000   0.000000
    19  H    0.000046   0.000014  -0.000003  -0.000001   0.000000   0.000000
    20  C   -0.002994   0.000691  -0.000040   0.000008  -0.000001  -0.000001
    21  C    0.006158   0.000175   0.000432  -0.000020   0.000003   0.000023
    22  H   -0.000128  -0.000153   0.000001  -0.000002   0.000001   0.000001
    23  C   -0.007144   0.000645   0.000217  -0.000006   0.000003   0.000012
    24  H   -0.004273   0.001104  -0.000214  -0.000006  -0.000003  -0.000015
    25  O   -0.001279   0.000207   0.000013   0.000002   0.000000   0.000002
    26  C   -0.180402   0.034347  -0.001079   0.000014   0.000026   0.000015
    27  H   -0.000136   0.000023  -0.000001   0.000000   0.000000   0.000000
    28  N   -0.031535   0.033675  -0.003275   0.000388  -0.000129  -0.000364
    29  C   -0.022724   0.021704  -0.004659  -0.000038  -0.000065   0.000094
    30  O   -0.031297   0.007668  -0.000587  -0.000033  -0.000014   0.000092
    31  H   -0.000565   0.000191  -0.000024   0.000000  -0.000001   0.000003
    32  H   -0.000134   0.000038   0.000009   0.000000   0.000000   0.000000
    33  O   -0.027803   0.031358   0.004037  -0.000755   0.000373  -0.000064
    34  O   -0.016467   0.006100   0.000059  -0.000032  -0.000004   0.000117
    35  Cl  -0.043252   0.062628   0.008682   0.000258  -0.000113   0.000379
    36  H    0.000969  -0.000075   0.000099   0.000004   0.000016  -0.000020
    37  H   -0.005179  -0.000069   0.000434   0.000152  -0.000016   0.000086
    38  H    0.015459  -0.005632   0.000116   0.000224  -0.000013  -0.000110
    39  H    0.058321  -0.020017  -0.000474  -0.000010  -0.000247   0.000349
    40  H   -0.130260   0.598039  -0.073752  -0.012189  -0.012814   0.010647
    41  H    0.714964  -0.070010  -0.109945  -0.004542   0.002343  -0.003259
    42  O    0.070058  -0.015205   0.063420   0.002435   0.001621  -0.009501
    43  H   -0.125591   0.024533  -0.008927   0.000447  -0.000469  -0.001050
    44  H   -0.005442   0.001044  -0.000402  -0.000154   0.000010   0.000020
    45  H    0.088443  -0.018170   0.000271   0.000026   0.000068  -0.000108
    46  H    0.000365  -0.003035   0.001202   0.000059  -0.000043   0.000053
               7          8          9         10         11         12
     1  C    1.354155  -0.124965   0.066224  -0.055698  -7.139330   0.320071
     2  C   -1.031561  -0.066311   0.075076  -0.046198   1.720256  -0.095601
     3  C   -0.400718   0.041931  -0.023270   0.012110   0.468872  -0.000702
     4  H   -0.005471  -0.004125  -0.001203  -0.001149   0.015979   0.001006
     5  H   -0.014676   0.005045   0.002047  -0.003029   0.005661  -0.000259
     6  H   -0.015237  -0.000968   0.003376   0.007281  -0.009713   0.002012
     7  C    6.415144   0.327423   0.367479   0.396674  -0.687874   0.014909
     8  H    0.327423   0.682245  -0.070662  -0.024616   0.117381   0.005605
     9  H    0.367479  -0.070662   0.532938  -0.026073  -0.104603   0.002352
    10  H    0.396674  -0.024616  -0.026073   0.504999   0.034923  -0.000264
    11  C   -0.687874   0.117381  -0.104603   0.034923  10.588906   0.120384
    12  O    0.014909   0.005605   0.002352  -0.000264   0.120384   7.856099
    13  N   -0.090979   0.042276  -0.029671   0.015050   0.825680  -0.048447
    14  H    0.003823   0.005766  -0.000733  -0.000271  -0.046681   0.003490
    15  H   -0.006588  -0.013898   0.001390   0.000397   0.087137  -0.017749
    16  Cu   0.036196   0.020335   0.011562  -0.006082  -0.468766   0.205715
    17  H   -0.000166   0.000297  -0.000022  -0.000008   0.002258   0.000033
    18  H   -0.000001  -0.000005  -0.000003   0.000001  -0.000170  -0.000006
    19  H    0.000017  -0.000012   0.000002   0.000000  -0.000045   0.000074
    20  C    0.000148  -0.000200  -0.000004   0.000008  -0.004460  -0.000781
    21  C    0.001569  -0.000200  -0.000168   0.000134   0.010816   0.007740
    22  H   -0.000094   0.000194  -0.000021  -0.000005   0.001998  -0.000125
    23  C   -0.000944   0.001334  -0.000103  -0.000014   0.009291   0.001616
    24  H    0.000777  -0.002041   0.000223   0.000012  -0.004138  -0.000573
    25  O   -0.000047   0.000024  -0.000006   0.000001   0.000067   0.000531
    26  C   -0.015791   0.002691  -0.000743  -0.000606   0.072325  -0.048890
    27  H   -0.000002  -0.000006   0.000001   0.000000   0.000041  -0.000018
    28  N    0.008066  -0.010674   0.000900   0.000650  -0.098448  -0.011728
    29  C    0.006200  -0.010605   0.002656   0.000173  -0.101213  -0.030924
    30  O    0.000661  -0.000440  -0.000006   0.000033  -0.027247  -0.019059
    31  H   -0.000071  -0.000084   0.000028   0.000001   0.000132  -0.000080
    32  H    0.000007   0.000014  -0.000006   0.000004   0.000000   0.000099
    33  O   -0.003471  -0.000327   0.000106   0.000037   0.095327  -0.014762
    34  O    0.002797  -0.003176  -0.000990   0.000305   0.005028  -0.002246
    35  Cl  -0.030169   0.014650  -0.000788   0.002173   0.060048  -0.038622
    36  H   -0.001035   0.000779   0.000335  -0.000199   0.000559   0.000327
    37  H   -0.000526   0.000241  -0.000157  -0.000020   0.009267  -0.000119
    38  H    0.000975  -0.000395   0.000016   0.000074  -0.010425  -0.000053
    39  H    0.004963  -0.001607  -0.001033   0.000021  -0.041485   0.013364
    40  H   -0.070604  -0.026627   0.012970  -0.001351  -0.040641  -0.001160
    41  H    0.056696   0.001472   0.000476  -0.003415  -0.207171  -0.017988
    42  O   -0.056174  -0.001904   0.004359  -0.000455   0.326735  -0.089260
    43  H    0.002382   0.002405  -0.005293   0.000852   0.107879  -0.010191
    44  H   -0.000770   0.000435   0.000079  -0.000063   0.009164  -0.000785
    45  H    0.001599   0.000296   0.000622  -0.000187  -0.014321   0.002534
    46  H   -0.000087   0.000461  -0.000322   0.000123   0.003434   0.002335
              13         14         15         16         17         18
     1  C   -1.861334  -0.056006  -0.278236  -1.076504  -0.002645   0.000353
     2  C    0.326036   0.031650   0.152567   0.431250  -0.000036  -0.000037
     3  C    0.199297   0.006631  -0.038059  -0.161141  -0.000016   0.000010
     4  H   -0.003347  -0.000922   0.001025  -0.002068  -0.000009   0.000003
     5  H   -0.007954  -0.000477   0.001236  -0.002366   0.000000   0.000000
     6  H    0.011744   0.001670  -0.001273  -0.001921   0.000008   0.000000
     7  C   -0.090979   0.003823  -0.006588   0.036196  -0.000166  -0.000001
     8  H    0.042276   0.005766  -0.013898   0.020335   0.000297  -0.000005
     9  H   -0.029671  -0.000733   0.001390   0.011562  -0.000022  -0.000003
    10  H    0.015050  -0.000271   0.000397  -0.006082  -0.000008   0.000001
    11  C    0.825680  -0.046681   0.087137  -0.468766   0.002258  -0.000170
    12  O   -0.048447   0.003490  -0.017749   0.205715   0.000033  -0.000006
    13  N    7.309343   0.358415   0.349793  -0.474205   0.000568   0.000410
    14  H    0.358415   0.357712  -0.032932   0.050246  -0.000088   0.000098
    15  H    0.349793  -0.032932   0.414732   0.015791  -0.000306  -0.000065
    16  Cu  -0.474205   0.050246   0.015791  34.038900   0.030811   0.000719
    17  H    0.000568  -0.000088  -0.000306   0.030811   0.534743  -0.010948
    18  H    0.000410   0.000098  -0.000065   0.000719  -0.010948   0.557824
    19  H   -0.000433   0.000000  -0.000017  -0.002845   0.009353  -0.047720
    20  C   -0.003249   0.001302  -0.000042  -0.192550  -0.065427   0.397168
    21  C    0.017133  -0.002314  -0.007684   0.038563   0.581673  -0.005183
    22  H    0.001059  -0.000202   0.000195   0.016450   0.012716  -0.001328
    23  C    0.007477  -0.000411  -0.002024   0.174258  -0.063649  -0.008583
    24  H   -0.007932  -0.000111   0.002214   0.039998  -0.028834  -0.004460
    25  O    0.001283   0.000334   0.000040  -0.061651   0.001820   0.002133
    26  C    0.042426  -0.004896   0.048837  -0.333750  -0.112171  -0.017654
    27  H   -0.000061  -0.000022   0.000070  -0.003910  -0.013034  -0.017385
    28  N   -0.008101  -0.003525   0.004607  -0.786937  -0.048714  -0.001941
    29  C   -0.095099   0.005698   0.005414  -1.254378  -0.048080   0.015211
    30  O    0.003838   0.001447   0.001263   0.218879  -0.001323   0.000964
    31  H    0.000035   0.000007   0.000168  -0.003947  -0.001203   0.000480
    32  H    0.000277   0.000118  -0.000401  -0.004382   0.001354  -0.000412
    33  O   -0.063650   0.001894   0.000160  -0.062399   0.001437  -0.000754
    34  O   -0.001635   0.000045   0.001383   0.015287   0.000012   0.000000
    35  Cl   0.144356  -0.007987   0.037307  -1.213176  -0.000576   0.000387
    36  H    0.001364   0.000036  -0.000096  -0.006777  -0.000007  -0.000001
    37  H    0.001872   0.001253  -0.000448  -0.019995  -0.000238   0.000189
    38  H    0.012336  -0.004371   0.001136  -0.011528  -0.000092   0.000224
    39  H   -0.003355   0.000240  -0.006288  -0.010555   0.000185   0.000026
    40  H   -0.049250   0.000872  -0.002128   0.031155   0.000014  -0.000006
    41  H   -0.157709  -0.009221   0.004606   0.057819   0.000271  -0.000154
    42  O    0.002456  -0.000203  -0.003555  -0.077622  -0.000006   0.000003
    43  H    0.002083  -0.000763   0.000707   0.006724   0.000011  -0.000001
    44  H   -0.003854  -0.000853   0.001870   0.054438   0.000654  -0.006889
    45  H    0.005782  -0.003937  -0.001053  -0.003264  -0.006834   0.000346
    46  H   -0.003879   0.000185  -0.007138   0.091039   0.002581  -0.000583
              19         20         21         22         23         24
     1  C    0.000046  -0.002994   0.006158  -0.000128  -0.007144  -0.004273
     2  C    0.000014   0.000691   0.000175  -0.000153   0.000645   0.001104
     3  C   -0.000003  -0.000040   0.000432   0.000001   0.000217  -0.000214
     4  H   -0.000001   0.000008  -0.000020  -0.000002  -0.000006  -0.000006
     5  H    0.000000  -0.000001   0.000003   0.000001   0.000003  -0.000003
     6  H    0.000000  -0.000001   0.000023   0.000001   0.000012  -0.000015
     7  C    0.000017   0.000148   0.001569  -0.000094  -0.000944   0.000777
     8  H   -0.000012  -0.000200  -0.000200   0.000194   0.001334  -0.002041
     9  H    0.000002  -0.000004  -0.000168  -0.000021  -0.000103   0.000223
    10  H    0.000000   0.000008   0.000134  -0.000005  -0.000014   0.000012
    11  C   -0.000045  -0.004460   0.010816   0.001998   0.009291  -0.004138
    12  O    0.000074  -0.000781   0.007740  -0.000125   0.001616  -0.000573
    13  N   -0.000433  -0.003249   0.017133   0.001059   0.007477  -0.007932
    14  H    0.000000   0.001302  -0.002314  -0.000202  -0.000411  -0.000111
    15  H   -0.000017  -0.000042  -0.007684   0.000195  -0.002024   0.002214
    16  Cu  -0.002845  -0.192550   0.038563   0.016450   0.174258   0.039998
    17  H    0.009353  -0.065427   0.581673   0.012716  -0.063649  -0.028834
    18  H   -0.047720   0.397168  -0.005183  -0.001328  -0.008583  -0.004460
    19  H    0.534504   0.390084   0.093857   0.003620  -0.017812  -0.001263
    20  C    0.390084   6.179782  -0.204370  -0.024999  -0.432175   0.031825
    21  C    0.093857  -0.204370   8.387481   0.075321  -0.552923  -0.054465
    22  H    0.003620  -0.024999   0.075321   0.525952   0.378080  -0.071068
    23  C   -0.017812  -0.432175  -0.552923   0.378080   6.296916   0.325954
    24  H   -0.001263   0.031825  -0.054465  -0.071068   0.325954   0.694016
    25  O   -0.011272   0.064026  -0.027197   0.005266  -0.047236  -0.000933
    26  C   -0.118087  -0.351489  -3.381044   0.060022   0.634444  -0.171322
    27  H   -0.034404   0.410422  -0.111167   0.001929  -0.004810   0.005516
    28  N    0.011978   0.201707   0.202716  -0.035286  -0.072205   0.032678
    29  C    0.006259   0.476745   0.465422  -0.105568  -0.417421   0.136783
    30  O    0.001602   0.004823   0.019326   0.001903  -0.017965   0.004638
    31  H   -0.000433  -0.009800   0.008161  -0.004625   0.003642   0.002755
    32  H    0.007486   0.021616  -0.061929  -0.023177   0.385693  -0.023104
    33  O   -0.000018   0.003140   0.018405   0.000101  -0.002471  -0.000635
    34  O    0.000001  -0.000004   0.000693   0.000168  -0.000532  -0.000507
    35  Cl   0.000247   0.010821   0.035377  -0.001594  -0.037132   0.007931
    36  H   -0.000002  -0.000039  -0.000102   0.000069   0.000164  -0.000244
    37  H    0.000049   0.000562   0.001098  -0.000142  -0.000731   0.000151
    38  H   -0.000117   0.000148  -0.002641   0.000040   0.000582  -0.000405
    39  H    0.000026   0.000718   0.002545  -0.000423  -0.002119   0.000266
    40  H    0.000006   0.000005  -0.000014  -0.000016  -0.000153   0.000262
    41  H    0.000037  -0.000312   0.000495   0.000071  -0.000599   0.000287
    42  O    0.000002   0.000015   0.000266  -0.000008  -0.000036  -0.000022
    43  H    0.000001  -0.000012   0.000100   0.000025   0.000005  -0.000085
    44  H   -0.003712  -0.117133  -0.037996   0.001735   0.047509   0.001547
    45  H   -0.000336  -0.050190   0.026473   0.002655   0.039245  -0.007718
    46  H    0.001484   0.009976   0.050826  -0.001159  -0.000802   0.004683
              25         26         27         28         29         30
     1  C   -0.001279  -0.180402  -0.000136  -0.031535  -0.022724  -0.031297
     2  C    0.000207   0.034347   0.000023   0.033675   0.021704   0.007668
     3  C    0.000013  -0.001079  -0.000001  -0.003275  -0.004659  -0.000587
     4  H    0.000002   0.000014   0.000000   0.000388  -0.000038  -0.000033
     5  H    0.000000   0.000026   0.000000  -0.000129  -0.000065  -0.000014
     6  H    0.000002   0.000015   0.000000  -0.000364   0.000094   0.000092
     7  C   -0.000047  -0.015791  -0.000002   0.008066   0.006200   0.000661
     8  H    0.000024   0.002691  -0.000006  -0.010674  -0.010605  -0.000440
     9  H   -0.000006  -0.000743   0.000001   0.000900   0.002656  -0.000006
    10  H    0.000001  -0.000606   0.000000   0.000650   0.000173   0.000033
    11  C    0.000067   0.072325   0.000041  -0.098448  -0.101213  -0.027247
    12  O    0.000531  -0.048890  -0.000018  -0.011728  -0.030924  -0.019059
    13  N    0.001283   0.042426  -0.000061  -0.008101  -0.095099   0.003838
    14  H    0.000334  -0.004896  -0.000022  -0.003525   0.005698   0.001447
    15  H    0.000040   0.048837   0.000070   0.004607   0.005414   0.001263
    16  Cu  -0.061651  -0.333750  -0.003910  -0.786937  -1.254378   0.218879
    17  H    0.001820  -0.112171  -0.013034  -0.048714  -0.048080  -0.001323
    18  H    0.002133  -0.017654  -0.017385  -0.001941   0.015211   0.000964
    19  H   -0.011272  -0.118087  -0.034404   0.011978   0.006259   0.001602
    20  C    0.064026  -0.351489   0.410422   0.201707   0.476745   0.004823
    21  C   -0.027197  -3.381044  -0.111167   0.202716   0.465422   0.019326
    22  H    0.005266   0.060022   0.001929  -0.035286  -0.105568   0.001903
    23  C   -0.047236   0.634444  -0.004810  -0.072205  -0.417421  -0.017965
    24  H   -0.000933  -0.171322   0.005516   0.032678   0.136783   0.004638
    25  O    7.713929   0.011127   0.001613   0.004308   0.369307  -0.092073
    26  C    0.011127  16.077108   0.077376  -1.478058  -4.343618   0.021405
    27  H    0.001613   0.077376   0.527637  -0.009165  -0.000902   0.000060
    28  N    0.004308  -1.478058  -0.009165   7.354558   0.797890  -0.035510
    29  C    0.369307  -4.343618  -0.000902   0.797890   9.265305   0.304332
    30  O   -0.092073   0.021405   0.000060  -0.035510   0.304332   7.828014
    31  H    0.247074  -0.070389  -0.000534   0.002964   0.069877  -0.006146
    32  H    0.000340  -0.031444  -0.004286   0.017419   0.019716  -0.000115
    33  O   -0.002309   0.007941   0.000271  -0.073579   0.071452  -0.011823
    34  O    0.000036  -0.001093   0.000000   0.000098   0.000082  -0.001128
    35  Cl   0.004425   0.070958  -0.000122   0.191239   0.137088   0.005175
    36  H    0.000044   0.000028   0.000001  -0.000304  -0.000511  -0.000009
    37  H   -0.000377  -0.021421  -0.000021   0.003885   0.023688  -0.000454
    38  H    0.000535   0.013459   0.000002   0.015575  -0.011756   0.000612
    39  H   -0.000439  -0.008808  -0.000033   0.003640   0.007293   0.001973
    40  H   -0.000011  -0.003006   0.000000   0.001373   0.002680   0.000097
    41  H   -0.000390  -0.000729   0.000002  -0.003724   0.007150   0.000142
    42  O   -0.000002  -0.001301   0.000000   0.001200  -0.000701   0.000358
    43  H   -0.000057   0.000930  -0.000001   0.000277  -0.000329   0.000019
    44  H   -0.023856   0.641473   0.003856  -0.149763  -0.163122  -0.020885
    45  H   -0.000836  -0.044006   0.001472   0.316201  -0.036759  -0.009245
    46  H   -0.000550  -0.131828  -0.000673   0.354636  -0.023301   0.002070
              31         32         33         34         35         36
     1  C   -0.000565  -0.000134  -0.027803  -0.016467  -0.043252   0.000969
     2  C    0.000191   0.000038   0.031358   0.006100   0.062628  -0.000075
     3  C   -0.000024   0.000009   0.004037   0.000059   0.008682   0.000099
     4  H    0.000000   0.000000  -0.000755  -0.000032   0.000258   0.000004
     5  H   -0.000001   0.000000   0.000373  -0.000004  -0.000113   0.000016
     6  H    0.000003   0.000000  -0.000064   0.000117   0.000379  -0.000020
     7  C   -0.000071   0.000007  -0.003471   0.002797  -0.030169  -0.001035
     8  H   -0.000084   0.000014  -0.000327  -0.003176   0.014650   0.000779
     9  H    0.000028  -0.000006   0.000106  -0.000990  -0.000788   0.000335
    10  H    0.000001   0.000004   0.000037   0.000305   0.002173  -0.000199
    11  C    0.000132   0.000000   0.095327   0.005028   0.060048   0.000559
    12  O   -0.000080   0.000099  -0.014762  -0.002246  -0.038622   0.000327
    13  N    0.000035   0.000277  -0.063650  -0.001635   0.144356   0.001364
    14  H    0.000007   0.000118   0.001894   0.000045  -0.007987   0.000036
    15  H    0.000168  -0.000401   0.000160   0.001383   0.037307  -0.000096
    16  Cu  -0.003947  -0.004382  -0.062399   0.015287  -1.213176  -0.006777
    17  H   -0.001203   0.001354   0.001437   0.000012  -0.000576  -0.000007
    18  H    0.000480  -0.000412  -0.000754   0.000000   0.000387  -0.000001
    19  H   -0.000433   0.007486  -0.000018   0.000001   0.000247  -0.000002
    20  C   -0.009800   0.021616   0.003140  -0.000004   0.010821  -0.000039
    21  C    0.008161  -0.061929   0.018405   0.000693   0.035377  -0.000102
    22  H   -0.004625  -0.023177   0.000101   0.000168  -0.001594   0.000069
    23  C    0.003642   0.385693  -0.002471  -0.000532  -0.037132   0.000164
    24  H    0.002755  -0.023104  -0.000635  -0.000507   0.007931  -0.000244
    25  O    0.247074   0.000340  -0.002309   0.000036   0.004425   0.000044
    26  C   -0.070389  -0.031444   0.007941  -0.001093   0.070958   0.000028
    27  H   -0.000534  -0.004286   0.000271   0.000000  -0.000122   0.000001
    28  N    0.002964   0.017419  -0.073579   0.000098   0.191239  -0.000304
    29  C    0.069877   0.019716   0.071452   0.000082   0.137088  -0.000511
    30  O   -0.006146  -0.000115  -0.011823  -0.001128   0.005175  -0.000009
    31  H    0.385183   0.000381   0.000262   0.000003   0.000459  -0.000021
    32  H    0.000381   0.509074   0.000066  -0.000043   0.001423  -0.000019
    33  O    0.000262   0.000066   7.922767  -0.000009  -0.004488   0.000017
    34  O    0.000003  -0.000043  -0.000009   8.001418  -0.010222   0.273918
    35  Cl   0.000459   0.001423  -0.004488  -0.010222  18.277273  -0.001609
    36  H   -0.000021  -0.000019   0.000017   0.273918  -0.001609   0.440065
    37  H    0.000403  -0.000006   0.319598  -0.000009   0.000192  -0.000005
    38  H    0.000064   0.000068   0.303061  -0.000003   0.001672  -0.000004
    39  H    0.000107   0.000312  -0.000392   0.311028   0.041322  -0.009240
    40  H    0.000008   0.000001   0.001141   0.000024  -0.001441  -0.000092
    41  H    0.000126  -0.000044   0.002014   0.000219  -0.008870  -0.000085
    42  O   -0.000072   0.000002  -0.001769  -0.000529   0.007206   0.000081
    43  H    0.000005   0.000004   0.000793   0.001462   0.000307  -0.000035
    44  H    0.007727  -0.005553   0.001783  -0.000019  -0.007387   0.000017
    45  H    0.000090  -0.004597  -0.001113   0.000384   0.047599   0.000537
    46  H   -0.000806   0.000829   0.003663  -0.000077  -0.014915  -0.000050
              37         38         39         40         41         42
     1  C   -0.005179   0.015459   0.058321  -0.130260   0.714964   0.070058
     2  C   -0.000069  -0.005632  -0.020017   0.598039  -0.070010  -0.015205
     3  C    0.000434   0.000116  -0.000474  -0.073752  -0.109945   0.063420
     4  H    0.000152   0.000224  -0.000010  -0.012189  -0.004542   0.002435
     5  H   -0.000016  -0.000013  -0.000247  -0.012814   0.002343   0.001621
     6  H    0.000086  -0.000110   0.000349   0.010647  -0.003259  -0.009501
     7  C   -0.000526   0.000975   0.004963  -0.070604   0.056696  -0.056174
     8  H    0.000241  -0.000395  -0.001607  -0.026627   0.001472  -0.001904
     9  H   -0.000157   0.000016  -0.001033   0.012970   0.000476   0.004359
    10  H   -0.000020   0.000074   0.000021  -0.001351  -0.003415  -0.000455
    11  C    0.009267  -0.010425  -0.041485  -0.040641  -0.207171   0.326735
    12  O   -0.000119  -0.000053   0.013364  -0.001160  -0.017988  -0.089260
    13  N    0.001872   0.012336  -0.003355  -0.049250  -0.157709   0.002456
    14  H    0.001253  -0.004371   0.000240   0.000872  -0.009221  -0.000203
    15  H   -0.000448   0.001136  -0.006288  -0.002128   0.004606  -0.003555
    16  Cu  -0.019995  -0.011528  -0.010555   0.031155   0.057819  -0.077622
    17  H   -0.000238  -0.000092   0.000185   0.000014   0.000271  -0.000006
    18  H    0.000189   0.000224   0.000026  -0.000006  -0.000154   0.000003
    19  H    0.000049  -0.000117   0.000026   0.000006   0.000037   0.000002
    20  C    0.000562   0.000148   0.000718   0.000005  -0.000312   0.000015
    21  C    0.001098  -0.002641   0.002545  -0.000014   0.000495   0.000266
    22  H   -0.000142   0.000040  -0.000423  -0.000016   0.000071  -0.000008
    23  C   -0.000731   0.000582  -0.002119  -0.000153  -0.000599  -0.000036
    24  H    0.000151  -0.000405   0.000266   0.000262   0.000287  -0.000022
    25  O   -0.000377   0.000535  -0.000439  -0.000011  -0.000390  -0.000002
    26  C   -0.021421   0.013459  -0.008808  -0.003006  -0.000729  -0.001301
    27  H   -0.000021   0.000002  -0.000033   0.000000   0.000002   0.000000
    28  N    0.003885   0.015575   0.003640   0.001373  -0.003724   0.001200
    29  C    0.023688  -0.011756   0.007293   0.002680   0.007150  -0.000701
    30  O   -0.000454   0.000612   0.001973   0.000097   0.000142   0.000358
    31  H    0.000403   0.000064   0.000107   0.000008   0.000126  -0.000072
    32  H   -0.000006   0.000068   0.000312   0.000001  -0.000044   0.000002
    33  O    0.319598   0.303061  -0.000392   0.001141   0.002014  -0.001769
    34  O   -0.000009  -0.000003   0.311028   0.000024   0.000219  -0.000529
    35  Cl   0.000192   0.001672   0.041322  -0.001441  -0.008870   0.007206
    36  H   -0.000005  -0.000004  -0.009240  -0.000092  -0.000085   0.000081
    37  H    0.387007  -0.031403   0.000215  -0.000213  -0.001624  -0.000042
    38  H   -0.031403   0.394118   0.000065  -0.000003   0.000904   0.000586
    39  H    0.000215   0.000065   0.459670   0.001144   0.001185  -0.000909
    40  H   -0.000213  -0.000003   0.001144   0.535879   0.003504   0.002546
    41  H   -0.001624   0.000904   0.001185   0.003504   0.441918  -0.024257
    42  O   -0.000042   0.000586  -0.000909   0.002546  -0.024257   7.710415
    43  H    0.000192   0.000052  -0.000402  -0.001291   0.007134   0.237545
    44  H   -0.001929   0.000556  -0.000386   0.000109   0.004532  -0.000408
    45  H   -0.000343   0.001472  -0.006181  -0.000597   0.000566   0.000012
    46  H    0.001274  -0.004272   0.001148   0.000246  -0.000461   0.000402
              43         44         45         46
     1  C   -0.125591  -0.005442   0.088443   0.000365
     2  C    0.024533   0.001044  -0.018170  -0.003035
     3  C   -0.008927  -0.000402   0.000271   0.001202
     4  H    0.000447  -0.000154   0.000026   0.000059
     5  H   -0.000469   0.000010   0.000068  -0.000043
     6  H   -0.001050   0.000020  -0.000108   0.000053
     7  C    0.002382  -0.000770   0.001599  -0.000087
     8  H    0.002405   0.000435   0.000296   0.000461
     9  H   -0.005293   0.000079   0.000622  -0.000322
    10  H    0.000852  -0.000063  -0.000187   0.000123
    11  C    0.107879   0.009164  -0.014321   0.003434
    12  O   -0.010191  -0.000785   0.002534   0.002335
    13  N    0.002083  -0.003854   0.005782  -0.003879
    14  H   -0.000763  -0.000853  -0.003937   0.000185
    15  H    0.000707   0.001870  -0.001053  -0.007138
    16  Cu   0.006724   0.054438  -0.003264   0.091039
    17  H    0.000011   0.000654  -0.006834   0.002581
    18  H   -0.000001  -0.006889   0.000346  -0.000583
    19  H    0.000001  -0.003712  -0.000336   0.001484
    20  C   -0.000012  -0.117133  -0.050190   0.009976
    21  C    0.000100  -0.037996   0.026473   0.050826
    22  H    0.000025   0.001735   0.002655  -0.001159
    23  C    0.000005   0.047509   0.039245  -0.000802
    24  H   -0.000085   0.001547  -0.007718   0.004683
    25  O   -0.000057  -0.023856  -0.000836  -0.000550
    26  C    0.000930   0.641473  -0.044006  -0.131828
    27  H   -0.000001   0.003856   0.001472  -0.000673
    28  N    0.000277  -0.149763   0.316201   0.354636
    29  C   -0.000329  -0.163122  -0.036759  -0.023301
    30  O    0.000019  -0.020885  -0.009245   0.002070
    31  H    0.000005   0.007727   0.000090  -0.000806
    32  H    0.000004  -0.005553  -0.004597   0.000829
    33  O    0.000793   0.001783  -0.001113   0.003663
    34  O    0.001462  -0.000019   0.000384  -0.000077
    35  Cl   0.000307  -0.007387   0.047599  -0.014915
    36  H   -0.000035   0.000017   0.000537  -0.000050
    37  H    0.000192  -0.001929  -0.000343   0.001274
    38  H    0.000052   0.000556   0.001472  -0.004272
    39  H   -0.000402  -0.000386  -0.006181   0.001148
    40  H   -0.001291   0.000109  -0.000597   0.000246
    41  H    0.007134   0.004532   0.000566  -0.000461
    42  O    0.237545  -0.000408   0.000012   0.000402
    43  H    0.393231   0.000144  -0.000010   0.000004
    44  H    0.000144   0.451094   0.011322  -0.012405
    45  H   -0.000010   0.011322   0.434133  -0.032070
    46  H    0.000004  -0.012405  -0.032070   0.362744
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.099963  -0.090378   0.025758   0.000680  -0.000834  -0.000078
     2  C   -0.090378   0.064126  -0.013758  -0.001471   0.001248   0.001367
     3  C    0.025758  -0.013758  -0.001783   0.000820  -0.000372  -0.001140
     4  H    0.000680  -0.001471   0.000820  -0.000062  -0.000029   0.000053
     5  H   -0.000834   0.001248  -0.000372  -0.000029   0.000226   0.000031
     6  H   -0.000078   0.001367  -0.001140   0.000053   0.000031  -0.000168
     7  C    0.010210  -0.015663   0.007537   0.000003  -0.000508   0.000069
     8  H    0.002459  -0.001312   0.000017   0.000040  -0.000050  -0.000048
     9  H   -0.001250   0.000288   0.000452  -0.000012   0.000010   0.000063
    10  H    0.000902  -0.000653  -0.000203  -0.000001  -0.000013  -0.000043
    11  C    0.015792   0.040592  -0.016420   0.000281   0.000451  -0.000479
    12  O    0.032592  -0.012202   0.000918   0.000054  -0.000025  -0.000126
    13  N   -0.043391   0.019461  -0.006226  -0.000154   0.000090  -0.000075
    14  H    0.002505  -0.001506   0.000213  -0.000011  -0.000004   0.000005
    15  H   -0.004592   0.000795   0.000266  -0.000028   0.000011   0.000014
    16  Cu  -0.049696   0.012665   0.003382  -0.000209  -0.000006   0.000598
    17  H    0.000215  -0.000029   0.000001   0.000001   0.000000   0.000000
    18  H    0.000006   0.000002   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000003  -0.000002   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000395   0.000026   0.000000   0.000000   0.000000   0.000000
    21  C    0.002120  -0.000344   0.000018   0.000001   0.000000  -0.000001
    22  H    0.000035  -0.000002  -0.000001   0.000000   0.000000   0.000000
    23  C    0.000321   0.000022  -0.000006   0.000000   0.000000   0.000000
    24  H   -0.000171   0.000034   0.000000   0.000000   0.000000   0.000000
    25  O   -0.000103   0.000021  -0.000001   0.000000   0.000000   0.000000
    26  C   -0.006675   0.003020  -0.000363   0.000003   0.000007  -0.000008
    27  H    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    28  N    0.004772  -0.002832   0.000366  -0.000034   0.000000   0.000019
    29  C   -0.007207  -0.001141   0.000279  -0.000016  -0.000003   0.000016
    30  O   -0.009479   0.001734  -0.000079  -0.000005   0.000001   0.000012
    31  H   -0.000100  -0.000002   0.000001   0.000000   0.000000   0.000000
    32  H   -0.000002   0.000001   0.000000   0.000000   0.000000   0.000000
    33  O    0.001764  -0.000499  -0.000041   0.000015  -0.000002  -0.000011
    34  O   -0.000266   0.000050  -0.000004   0.000000   0.000000  -0.000001
    35  Cl  -0.000867  -0.000574  -0.000297  -0.000016   0.000009  -0.000007
    36  H    0.000035  -0.000014  -0.000002   0.000000   0.000000   0.000000
    37  H    0.000356  -0.000015   0.000002   0.000004   0.000000  -0.000003
    38  H   -0.000126   0.000039  -0.000014  -0.000007   0.000001   0.000002
    39  H    0.000978  -0.000146   0.000030  -0.000001   0.000000   0.000002
    40  H   -0.003752   0.003517  -0.000218   0.000058  -0.000004  -0.000001
    41  H   -0.003203   0.000208   0.001136   0.000000  -0.000028   0.000102
    42  O    0.005957  -0.004547   0.000397   0.000014  -0.000022  -0.000094
    43  H    0.001859   0.000294  -0.000100   0.000001   0.000008   0.000011
    44  H    0.000229   0.000027  -0.000003   0.000003   0.000000  -0.000002
    45  H    0.000701  -0.000021  -0.000006   0.000001   0.000000   0.000000
    46  H    0.000846  -0.000113  -0.000008   0.000001   0.000000  -0.000001
               7          8          9         10         11         12
     1  C    0.010210   0.002459  -0.001250   0.000902   0.015792   0.032592
     2  C   -0.015663  -0.001312   0.000288  -0.000653   0.040592  -0.012202
     3  C    0.007537   0.000017   0.000452  -0.000203  -0.016420   0.000918
     4  H    0.000003   0.000040  -0.000012  -0.000001   0.000281   0.000054
     5  H   -0.000508  -0.000050   0.000010  -0.000013   0.000451  -0.000025
     6  H    0.000069  -0.000048   0.000063  -0.000043  -0.000479  -0.000126
     7  C   -0.001446   0.000884  -0.000503   0.000189   0.005716   0.001919
     8  H    0.000884  -0.000154   0.000033   0.000074  -0.002240   0.000247
     9  H   -0.000503   0.000033  -0.000093   0.000038   0.001269   0.000025
    10  H    0.000189   0.000074   0.000038  -0.000136   0.000002   0.000015
    11  C    0.005716  -0.002240   0.001269   0.000002  -0.090288  -0.008478
    12  O    0.001919   0.000247   0.000025   0.000015  -0.008478   0.087202
    13  N    0.003090  -0.000482   0.000370  -0.000200  -0.017658  -0.022968
    14  H   -0.000174   0.000071  -0.000015  -0.000003   0.001099   0.000038
    15  H   -0.001571  -0.000007   0.000001  -0.000088   0.007635  -0.001309
    16  Cu  -0.007935  -0.000110  -0.000642   0.000191   0.046499  -0.031728
    17  H    0.000005  -0.000001   0.000000   0.000000  -0.000100   0.000032
    18  H    0.000000   0.000000   0.000000   0.000000  -0.000019  -0.000001
    19  H    0.000000   0.000000   0.000000   0.000000   0.000014   0.000010
    20  C   -0.000008   0.000000  -0.000001   0.000000   0.000311  -0.000079
    21  C    0.000037   0.000021  -0.000003   0.000002  -0.000600   0.000906
    22  H    0.000001   0.000000   0.000000   0.000000  -0.000038  -0.000017
    23  C    0.000030  -0.000005   0.000001   0.000001  -0.000830   0.000045
    24  H   -0.000010  -0.000010   0.000001   0.000000   0.000128  -0.000075
    25  O    0.000000  -0.000002   0.000000   0.000000  -0.000074  -0.000129
    26  C   -0.000066  -0.000099   0.000046  -0.000019  -0.006488  -0.005405
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    28  N   -0.000642   0.000312  -0.000031  -0.000020   0.010865   0.003357
    29  C   -0.000591   0.000094  -0.000041  -0.000004   0.017256  -0.000793
    30  O   -0.000244  -0.000054  -0.000007  -0.000002   0.003273  -0.011169
    31  H   -0.000005   0.000001   0.000000   0.000000   0.000220  -0.000084
    32  H    0.000001   0.000000   0.000000   0.000000  -0.000015   0.000007
    33  O    0.000085   0.000020  -0.000002   0.000001  -0.000840   0.000466
    34  O   -0.000033  -0.000002   0.000000  -0.000002   0.000183  -0.000113
    35  Cl  -0.000126   0.000364   0.000039  -0.000088   0.002670  -0.002028
    36  H    0.000008   0.000003   0.000002   0.000000  -0.000037   0.000003
    37  H    0.000006  -0.000002   0.000001   0.000000  -0.000333   0.000032
    38  H   -0.000002   0.000001   0.000001  -0.000001   0.000151  -0.000025
    39  H    0.000093  -0.000007   0.000005   0.000006  -0.000784   0.000450
    40  H   -0.000929  -0.000148  -0.000045   0.000054   0.001276  -0.000166
    41  H   -0.000824  -0.000058  -0.000067   0.000046   0.004162  -0.000239
    42  O    0.000566   0.000117  -0.000010  -0.000018  -0.001048   0.001034
    43  H    0.000149  -0.000020   0.000018   0.000009  -0.002765   0.000403
    44  H    0.000002  -0.000008   0.000002   0.000000  -0.000280  -0.000023
    45  H    0.000077  -0.000015   0.000000   0.000002  -0.001123   0.000184
    46  H    0.000087   0.000005  -0.000002   0.000003  -0.001011   0.000257
              13         14         15         16         17         18
     1  C   -0.043391   0.002505  -0.004592  -0.049696   0.000215   0.000006
     2  C    0.019461  -0.001506   0.000795   0.012665  -0.000029   0.000002
     3  C   -0.006226   0.000213   0.000266   0.003382   0.000001   0.000000
     4  H   -0.000154  -0.000011  -0.000028  -0.000209   0.000001   0.000000
     5  H    0.000090  -0.000004   0.000011  -0.000006   0.000000   0.000000
     6  H   -0.000075   0.000005   0.000014   0.000598   0.000000   0.000000
     7  C    0.003090  -0.000174  -0.001571  -0.007935   0.000005   0.000000
     8  H   -0.000482   0.000071  -0.000007  -0.000110  -0.000001   0.000000
     9  H    0.000370  -0.000015   0.000001  -0.000642   0.000000   0.000000
    10  H   -0.000200  -0.000003  -0.000088   0.000191   0.000000   0.000000
    11  C   -0.017658   0.001099   0.007635   0.046499  -0.000100  -0.000019
    12  O   -0.022968   0.000038  -0.001309  -0.031728   0.000032  -0.000001
    13  N    0.109115  -0.000538   0.005354   0.019329  -0.000028  -0.000038
    14  H   -0.000538  -0.002336  -0.000202  -0.000280   0.000003   0.000000
    15  H    0.005354  -0.000202  -0.003527  -0.004158  -0.000014   0.000003
    16  Cu   0.019329  -0.000280  -0.004158   0.805248  -0.000698  -0.000276
    17  H   -0.000028   0.000003  -0.000014  -0.000698  -0.000043   0.000032
    18  H   -0.000038   0.000000   0.000003  -0.000276   0.000032  -0.000086
    19  H    0.000020  -0.000001  -0.000002   0.000693   0.000018   0.000071
    20  C    0.000388  -0.000013  -0.000003   0.003240  -0.000455   0.000782
    21  C   -0.001402  -0.000031  -0.000250   0.016051   0.003620  -0.001016
    22  H   -0.000020   0.000000   0.000001  -0.000840  -0.000076  -0.000014
    23  C   -0.001070   0.000066   0.000160  -0.008776  -0.000765  -0.000208
    24  H    0.000339   0.000003  -0.000014  -0.000360  -0.000201   0.000048
    25  O   -0.000050   0.000012   0.000021  -0.003675  -0.000061  -0.000013
    26  C    0.000704   0.000208   0.002035  -0.066906  -0.004149  -0.000102
    27  H    0.000002   0.000000   0.000000  -0.000012   0.000014  -0.000022
    28  N   -0.004138  -0.000690  -0.002839   0.037222   0.001572   0.000035
    29  C    0.013346  -0.000696  -0.001926   0.057924   0.001428   0.000831
    30  O    0.004289   0.000132   0.000523  -0.039224  -0.000253   0.000020
    31  H    0.000087  -0.000004  -0.000012   0.000212   0.000013   0.000012
    32  H   -0.000039   0.000002   0.000005   0.000197   0.000084  -0.000019
    33  O    0.000038  -0.000149   0.000013   0.003692  -0.000027   0.000011
    34  O    0.000065   0.000001  -0.000007   0.000100  -0.000001   0.000000
    35  Cl  -0.001973  -0.000217   0.000217   0.022708   0.000118  -0.000006
    36  H   -0.000008   0.000000   0.000001   0.000042   0.000000   0.000000
    37  H    0.000011   0.000007   0.000003  -0.000454  -0.000002   0.000002
    38  H   -0.000292   0.000012   0.000007   0.000131   0.000014  -0.000005
    39  H   -0.000435   0.000000   0.000022  -0.000412   0.000005   0.000000
    40  H    0.001562  -0.000128  -0.000005  -0.000921  -0.000004   0.000000
    41  H    0.003421  -0.000180  -0.000225  -0.004442  -0.000006   0.000004
    42  O   -0.001113  -0.000057  -0.000230  -0.002965   0.000001   0.000000
    43  H   -0.000366   0.000014   0.000079   0.000144   0.000000   0.000000
    44  H    0.000064   0.000030   0.000023  -0.004382  -0.000172   0.000003
    45  H   -0.001637   0.000099   0.000305  -0.003872  -0.000056  -0.000023
    46  H   -0.001080   0.000050   0.000142  -0.001360  -0.000125  -0.000027
              19         20         21         22         23         24
     1  C   -0.000003  -0.000395   0.002120   0.000035   0.000321  -0.000171
     2  C   -0.000002   0.000026  -0.000344  -0.000002   0.000022   0.000034
     3  C    0.000000   0.000000   0.000018  -0.000001  -0.000006   0.000000
     4  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     7  C    0.000000  -0.000008   0.000037   0.000001   0.000030  -0.000010
     8  H    0.000000   0.000000   0.000021   0.000000  -0.000005  -0.000010
     9  H    0.000000  -0.000001  -0.000003   0.000000   0.000001   0.000001
    10  H    0.000000   0.000000   0.000002   0.000000   0.000001   0.000000
    11  C    0.000014   0.000311  -0.000600  -0.000038  -0.000830   0.000128
    12  O    0.000010  -0.000079   0.000906  -0.000017   0.000045  -0.000075
    13  N    0.000020   0.000388  -0.001402  -0.000020  -0.001070   0.000339
    14  H   -0.000001  -0.000013  -0.000031   0.000000   0.000066   0.000003
    15  H   -0.000002  -0.000003  -0.000250   0.000001   0.000160  -0.000014
    16  Cu   0.000693   0.003240   0.016051  -0.000840  -0.008776  -0.000360
    17  H    0.000018  -0.000455   0.003620  -0.000076  -0.000765  -0.000201
    18  H    0.000071   0.000782  -0.001016  -0.000014  -0.000208   0.000048
    19  H   -0.000187  -0.001183   0.001152   0.000072   0.000233  -0.000064
    20  C   -0.001183  -0.001380  -0.009238   0.000617   0.005631   0.000037
    21  C    0.001152  -0.009238   0.028092   0.000125  -0.001429  -0.001783
    22  H    0.000072   0.000617   0.000125  -0.000141  -0.000457   0.000043
    23  C    0.000233   0.005631  -0.001429  -0.000457  -0.007289   0.001005
    24  H   -0.000064   0.000037  -0.001783   0.000043   0.001005  -0.000071
    25  O   -0.000058   0.000405  -0.002160   0.000018  -0.000392   0.000131
    26  C    0.000478   0.020335  -0.032657  -0.001288  -0.011508   0.003536
    27  H    0.000030  -0.000325   0.000801   0.000000  -0.000303  -0.000052
    28  N   -0.000175  -0.005670   0.002596   0.000388   0.008435  -0.000668
    29  C   -0.000967  -0.014177   0.005187   0.001317   0.019076  -0.002735
    30  O   -0.000112   0.000836  -0.006466   0.000100  -0.000386   0.000396
    31  H   -0.000008  -0.000082  -0.000171   0.000022   0.000352  -0.000028
    32  H   -0.000025  -0.000329   0.000341   0.000057  -0.000266   0.000075
    33  O   -0.000012  -0.000040  -0.000076   0.000001   0.000008   0.000018
    34  O    0.000000   0.000001  -0.000010  -0.000001   0.000009  -0.000002
    35  Cl  -0.000023  -0.000199  -0.001739   0.000079   0.000466   0.000358
    36  H    0.000000   0.000001   0.000002  -0.000001  -0.000003   0.000002
    37  H   -0.000002   0.000000   0.000029   0.000000  -0.000002  -0.000002
    38  H    0.000001  -0.000013  -0.000015   0.000002   0.000004   0.000001
    39  H    0.000000  -0.000010   0.000042   0.000007  -0.000008  -0.000008
    40  H    0.000000   0.000001  -0.000006   0.000000   0.000000  -0.000001
    41  H   -0.000002  -0.000005   0.000015   0.000002   0.000013  -0.000009
    42  O    0.000000  -0.000001   0.000011   0.000000   0.000003  -0.000002
    43  H    0.000000   0.000000   0.000001   0.000000  -0.000007   0.000001
    44  H    0.000092   0.001020   0.000110  -0.000071  -0.000601  -0.000050
    45  H    0.000004   0.000388   0.000175   0.000013  -0.001309   0.000051
    46  H    0.000011   0.000145   0.000195  -0.000015  -0.000573   0.000047
              25         26         27         28         29         30
     1  C   -0.000103  -0.006675   0.000004   0.004772  -0.007207  -0.009479
     2  C    0.000021   0.003020   0.000000  -0.002832  -0.001141   0.001734
     3  C   -0.000001  -0.000363   0.000000   0.000366   0.000279  -0.000079
     4  H    0.000000   0.000003   0.000000  -0.000034  -0.000016  -0.000005
     5  H    0.000000   0.000007   0.000000   0.000000  -0.000003   0.000001
     6  H    0.000000  -0.000008   0.000000   0.000019   0.000016   0.000012
     7  C    0.000000  -0.000066   0.000000  -0.000642  -0.000591  -0.000244
     8  H   -0.000002  -0.000099   0.000000   0.000312   0.000094  -0.000054
     9  H    0.000000   0.000046   0.000000  -0.000031  -0.000041  -0.000007
    10  H    0.000000  -0.000019   0.000000  -0.000020  -0.000004  -0.000002
    11  C   -0.000074  -0.006488  -0.000001   0.010865   0.017256   0.003273
    12  O   -0.000129  -0.005405   0.000000   0.003357  -0.000793  -0.011169
    13  N   -0.000050   0.000704   0.000002  -0.004138   0.013346   0.004289
    14  H    0.000012   0.000208   0.000000  -0.000690  -0.000696   0.000132
    15  H    0.000021   0.002035   0.000000  -0.002839  -0.001926   0.000523
    16  Cu  -0.003675  -0.066906  -0.000012   0.037222   0.057924  -0.039224
    17  H   -0.000061  -0.004149   0.000014   0.001572   0.001428  -0.000253
    18  H   -0.000013  -0.000102  -0.000022   0.000035   0.000831   0.000020
    19  H   -0.000058   0.000478   0.000030  -0.000175  -0.000967  -0.000112
    20  C    0.000405   0.020335  -0.000325  -0.005670  -0.014177   0.000836
    21  C   -0.002160  -0.032657   0.000801   0.002596   0.005187  -0.006466
    22  H    0.000018  -0.001288   0.000000   0.000388   0.001317   0.000100
    23  C   -0.000392  -0.011508  -0.000303   0.008435   0.019076  -0.000386
    24  H    0.000131   0.003536  -0.000052  -0.000668  -0.002735   0.000396
    25  O    0.002221   0.000358  -0.000011  -0.000366   0.003624   0.000539
    26  C    0.000358  -0.024480  -0.000382   0.004718   0.097376   0.015130
    27  H   -0.000011  -0.000382   0.000217   0.000027   0.000193  -0.000008
    28  N   -0.000366   0.004718   0.000027   0.087619  -0.047203  -0.018418
    29  C    0.003624   0.097376   0.000193  -0.047203  -0.146199   0.006736
    30  O    0.000539   0.015130  -0.000008  -0.018418   0.006736   0.083823
    31  H    0.000654   0.002921   0.000004  -0.000536  -0.003679   0.000517
    32  H   -0.000054  -0.000226   0.000011  -0.000018   0.000657  -0.000072
    33  O    0.000033  -0.000240  -0.000001   0.000161  -0.000153   0.000314
    34  O    0.000001   0.000056   0.000000  -0.000017  -0.000071   0.000060
    35  Cl   0.000085   0.004616   0.000005  -0.008364  -0.002562   0.001551
    36  H    0.000000  -0.000023   0.000000   0.000005   0.000032   0.000004
    37  H   -0.000005   0.000087   0.000000   0.000167  -0.000041  -0.000064
    38  H   -0.000004   0.000245   0.000001  -0.000424  -0.000051   0.000016
    39  H   -0.000009  -0.000081   0.000000   0.000079   0.000105  -0.000285
    40  H    0.000000   0.000106   0.000000   0.000050  -0.000042   0.000020
    41  H    0.000002   0.000510   0.000000  -0.000084  -0.000530   0.000033
    42  O    0.000000  -0.000043   0.000000  -0.000060  -0.000173  -0.000154
    43  H   -0.000004  -0.000087   0.000000   0.000079   0.000208  -0.000065
    44  H   -0.000071  -0.001905  -0.000015   0.002825   0.002933  -0.000040
    45  H   -0.000129  -0.002282   0.000009   0.002965   0.005997  -0.000545
    46  H   -0.000083  -0.002041  -0.000001   0.002325   0.002893  -0.000359
              31         32         33         34         35         36
     1  C   -0.000100  -0.000002   0.001764  -0.000266  -0.000867   0.000035
     2  C   -0.000002   0.000001  -0.000499   0.000050  -0.000574  -0.000014
     3  C    0.000001   0.000000  -0.000041  -0.000004  -0.000297  -0.000002
     4  H    0.000000   0.000000   0.000015   0.000000  -0.000016   0.000000
     5  H    0.000000   0.000000  -0.000002   0.000000   0.000009   0.000000
     6  H    0.000000   0.000000  -0.000011  -0.000001  -0.000007   0.000000
     7  C   -0.000005   0.000001   0.000085  -0.000033  -0.000126   0.000008
     8  H    0.000001   0.000000   0.000020  -0.000002   0.000364   0.000003
     9  H    0.000000   0.000000  -0.000002   0.000000   0.000039   0.000002
    10  H    0.000000   0.000000   0.000001  -0.000002  -0.000088   0.000000
    11  C    0.000220  -0.000015  -0.000840   0.000183   0.002670  -0.000037
    12  O   -0.000084   0.000007   0.000466  -0.000113  -0.002028   0.000003
    13  N    0.000087  -0.000039   0.000038   0.000065  -0.001973  -0.000008
    14  H   -0.000004   0.000002  -0.000149   0.000001  -0.000217   0.000000
    15  H   -0.000012   0.000005   0.000013  -0.000007   0.000217   0.000001
    16  Cu   0.000212   0.000197   0.003692   0.000100   0.022708   0.000042
    17  H    0.000013   0.000084  -0.000027  -0.000001   0.000118   0.000000
    18  H    0.000012  -0.000019   0.000011   0.000000  -0.000006   0.000000
    19  H   -0.000008  -0.000025  -0.000012   0.000000  -0.000023   0.000000
    20  C   -0.000082  -0.000329  -0.000040   0.000001  -0.000199   0.000001
    21  C   -0.000171   0.000341  -0.000076  -0.000010  -0.001739   0.000002
    22  H    0.000022   0.000057   0.000001  -0.000001   0.000079  -0.000001
    23  C    0.000352  -0.000266   0.000008   0.000009   0.000466  -0.000003
    24  H   -0.000028   0.000075   0.000018  -0.000002   0.000358   0.000002
    25  O    0.000654  -0.000054   0.000033   0.000001   0.000085   0.000000
    26  C    0.002921  -0.000226  -0.000240   0.000056   0.004616  -0.000023
    27  H    0.000004   0.000011  -0.000001   0.000000   0.000005   0.000000
    28  N   -0.000536  -0.000018   0.000161  -0.000017  -0.008364   0.000005
    29  C   -0.003679   0.000657  -0.000153  -0.000071  -0.002562   0.000032
    30  O    0.000517  -0.000072   0.000314   0.000060   0.001551   0.000004
    31  H   -0.000512   0.000018   0.000006  -0.000001  -0.000003   0.000000
    32  H    0.000018  -0.000221   0.000000   0.000001  -0.000060   0.000000
    33  O    0.000006   0.000000  -0.004454   0.000000  -0.000290  -0.000001
    34  O   -0.000001   0.000001   0.000000  -0.000155   0.000012   0.000062
    35  Cl  -0.000003  -0.000060  -0.000290   0.000012  -0.014437  -0.000034
    36  H    0.000000   0.000000  -0.000001   0.000062  -0.000034  -0.000045
    37  H    0.000007   0.000000   0.000186   0.000000   0.000021   0.000000
    38  H   -0.000003  -0.000001   0.000444   0.000000  -0.000028   0.000000
    39  H    0.000002  -0.000004   0.000023   0.000095   0.000184  -0.000010
    40  H    0.000001   0.000000  -0.000032   0.000001   0.000171   0.000001
    41  H   -0.000001   0.000000   0.000051  -0.000001   0.000368   0.000000
    42  O   -0.000005   0.000000   0.000011  -0.000001  -0.000172   0.000000
    43  H    0.000005   0.000000  -0.000001   0.000009   0.000039  -0.000002
    44  H    0.000038   0.000054   0.000067  -0.000001   0.000377   0.000000
    45  H    0.000064  -0.000095  -0.000007   0.000003   0.000451  -0.000001
    46  H    0.000022  -0.000013  -0.000187   0.000000  -0.000062   0.000000
              37         38         39         40         41         42
     1  C    0.000356  -0.000126   0.000978  -0.003752  -0.003203   0.005957
     2  C   -0.000015   0.000039  -0.000146   0.003517   0.000208  -0.004547
     3  C    0.000002  -0.000014   0.000030  -0.000218   0.001136   0.000397
     4  H    0.000004  -0.000007  -0.000001   0.000058   0.000000   0.000014
     5  H    0.000000   0.000001   0.000000  -0.000004  -0.000028  -0.000022
     6  H   -0.000003   0.000002   0.000002  -0.000001   0.000102  -0.000094
     7  C    0.000006  -0.000002   0.000093  -0.000929  -0.000824   0.000566
     8  H   -0.000002   0.000001  -0.000007  -0.000148  -0.000058   0.000117
     9  H    0.000001   0.000001   0.000005  -0.000045  -0.000067  -0.000010
    10  H    0.000000  -0.000001   0.000006   0.000054   0.000046  -0.000018
    11  C   -0.000333   0.000151  -0.000784   0.001276   0.004162  -0.001048
    12  O    0.000032  -0.000025   0.000450  -0.000166  -0.000239   0.001034
    13  N    0.000011  -0.000292  -0.000435   0.001562   0.003421  -0.001113
    14  H    0.000007   0.000012   0.000000  -0.000128  -0.000180  -0.000057
    15  H    0.000003   0.000007   0.000022  -0.000005  -0.000225  -0.000230
    16  Cu  -0.000454   0.000131  -0.000412  -0.000921  -0.004442  -0.002965
    17  H   -0.000002   0.000014   0.000005  -0.000004  -0.000006   0.000001
    18  H    0.000002  -0.000005   0.000000   0.000000   0.000004   0.000000
    19  H   -0.000002   0.000001   0.000000   0.000000  -0.000002   0.000000
    20  C    0.000000  -0.000013  -0.000010   0.000001  -0.000005  -0.000001
    21  C    0.000029  -0.000015   0.000042  -0.000006   0.000015   0.000011
    22  H    0.000000   0.000002   0.000007   0.000000   0.000002   0.000000
    23  C   -0.000002   0.000004  -0.000008   0.000000   0.000013   0.000003
    24  H   -0.000002   0.000001  -0.000008  -0.000001  -0.000009  -0.000002
    25  O   -0.000005  -0.000004  -0.000009   0.000000   0.000002   0.000000
    26  C    0.000087   0.000245  -0.000081   0.000106   0.000510  -0.000043
    27  H    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    28  N    0.000167  -0.000424   0.000079   0.000050  -0.000084  -0.000060
    29  C   -0.000041  -0.000051   0.000105  -0.000042  -0.000530  -0.000173
    30  O   -0.000064   0.000016  -0.000285   0.000020   0.000033  -0.000154
    31  H    0.000007  -0.000003   0.000002   0.000001  -0.000001  -0.000005
    32  H    0.000000  -0.000001  -0.000004   0.000000   0.000000   0.000000
    33  O    0.000186   0.000444   0.000023  -0.000032   0.000051   0.000011
    34  O    0.000000   0.000000   0.000095   0.000001  -0.000001  -0.000001
    35  Cl   0.000021  -0.000028   0.000184   0.000171   0.000368  -0.000172
    36  H    0.000000   0.000000  -0.000010   0.000001   0.000000   0.000000
    37  H   -0.000282   0.000105   0.000001  -0.000004  -0.000033   0.000005
    38  H    0.000105  -0.000460  -0.000001   0.000016   0.000087  -0.000004
    39  H    0.000001  -0.000001  -0.000163  -0.000002   0.000012   0.000053
    40  H   -0.000004   0.000016  -0.000002  -0.000225  -0.000203  -0.000043
    41  H   -0.000033   0.000087   0.000012  -0.000203  -0.000868  -0.000097
    42  O    0.000005  -0.000004   0.000053  -0.000043  -0.000097   0.002664
    43  H    0.000004  -0.000002  -0.000026   0.000011   0.000061   0.000566
    44  H   -0.000034   0.000071   0.000007  -0.000005  -0.000033   0.000000
    45  H    0.000003   0.000008  -0.000009  -0.000002   0.000025   0.000011
    46  H    0.000001   0.000029   0.000002  -0.000007   0.000040   0.000014
              43         44         45         46
     1  C    0.001859   0.000229   0.000701   0.000846
     2  C    0.000294   0.000027  -0.000021  -0.000113
     3  C   -0.000100  -0.000003  -0.000006  -0.000008
     4  H    0.000001   0.000003   0.000001   0.000001
     5  H    0.000008   0.000000   0.000000   0.000000
     6  H    0.000011  -0.000002   0.000000  -0.000001
     7  C    0.000149   0.000002   0.000077   0.000087
     8  H   -0.000020  -0.000008  -0.000015   0.000005
     9  H    0.000018   0.000002   0.000000  -0.000002
    10  H    0.000009   0.000000   0.000002   0.000003
    11  C   -0.002765  -0.000280  -0.001123  -0.001011
    12  O    0.000403  -0.000023   0.000184   0.000257
    13  N   -0.000366   0.000064  -0.001637  -0.001080
    14  H    0.000014   0.000030   0.000099   0.000050
    15  H    0.000079   0.000023   0.000305   0.000142
    16  Cu   0.000144  -0.004382  -0.003872  -0.001360
    17  H    0.000000  -0.000172  -0.000056  -0.000125
    18  H    0.000000   0.000003  -0.000023  -0.000027
    19  H    0.000000   0.000092   0.000004   0.000011
    20  C    0.000000   0.001020   0.000388   0.000145
    21  C    0.000001   0.000110   0.000175   0.000195
    22  H    0.000000  -0.000071   0.000013  -0.000015
    23  C   -0.000007  -0.000601  -0.001309  -0.000573
    24  H    0.000001  -0.000050   0.000051   0.000047
    25  O   -0.000004  -0.000071  -0.000129  -0.000083
    26  C   -0.000087  -0.001905  -0.002282  -0.002041
    27  H    0.000000  -0.000015   0.000009  -0.000001
    28  N    0.000079   0.002825   0.002965   0.002325
    29  C    0.000208   0.002933   0.005997   0.002893
    30  O   -0.000065  -0.000040  -0.000545  -0.000359
    31  H    0.000005   0.000038   0.000064   0.000022
    32  H    0.000000   0.000054  -0.000095  -0.000013
    33  O   -0.000001   0.000067  -0.000007  -0.000187
    34  O    0.000009  -0.000001   0.000003   0.000000
    35  Cl   0.000039   0.000377   0.000451  -0.000062
    36  H   -0.000002   0.000000  -0.000001   0.000000
    37  H    0.000004  -0.000034   0.000003   0.000001
    38  H   -0.000002   0.000071   0.000008   0.000029
    39  H   -0.000026   0.000007  -0.000009   0.000002
    40  H    0.000011  -0.000005  -0.000002  -0.000007
    41  H    0.000061  -0.000033   0.000025   0.000040
    42  O    0.000566   0.000000   0.000011   0.000014
    43  H   -0.000506   0.000002  -0.000008  -0.000005
    44  H    0.000002  -0.000764  -0.000142  -0.000135
    45  H   -0.000008  -0.000142  -0.003142  -0.000136
    46  H   -0.000005  -0.000135  -0.000136  -0.002785
 Mulliken charges and spin densities:
               1          2
     1  C   -0.676005  -0.011510
     2  C    0.238395   0.002310
     3  C   -0.741626   0.000546
     4  H    0.148755  -0.000024
     5  H    0.169378   0.000192
     6  H    0.176759   0.000078
     7  C   -0.569603  -0.000518
     8  H    0.090546  -0.000071
     9  H    0.180663  -0.000058
    10  H    0.193665   0.000039
    11  C    0.307181   0.007900
    12  O   -0.109903   0.033012
    13  N    0.231754   0.075763
    14  H    0.343991  -0.002665
    15  H    0.285935  -0.003371
    16  Cu  -0.343418   0.795930
    17  H    0.223633  -0.000092
    18  H    0.147741  -0.000013
    19  H    0.177780   0.000074
    20  C   -0.745471   0.000557
    21  C    0.396437   0.002250
    22  H    0.180551  -0.000081
    23  C   -0.617089  -0.000313
    24  H    0.090750  -0.000064
    25  O   -0.157967   0.000672
    26  C   -0.943326  -0.011027
    27  H    0.170399   0.000183
    28  N    0.300335   0.077730
    29  C    0.453555   0.006508
    30  O   -0.156036   0.032568
    31  H    0.368466  -0.000058
    32  H    0.193300   0.000053
    33  O   -0.518611   0.000364
    34  O   -0.581940   0.000021
    35  Cl  -0.749119   0.000736
    36  H    0.301152   0.000018
    37  H    0.333678  -0.000239
    38  H    0.319089  -0.000093
    39  H    0.204279  -0.000199
    40  H    0.224892  -0.000047
    41  H    0.315577  -0.000839
    42  O   -0.147781   0.000560
    43  H    0.364254   0.000009
    44  H    0.322647  -0.000756
    45  H    0.259726  -0.003021
    46  H    0.342632  -0.003016
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.360428  -0.012349
     2  C    0.463287   0.002264
     3  C   -0.246734   0.000793
     7  C   -0.104728  -0.000608
    11  C    0.307181   0.007900
    12  O   -0.109903   0.033012
    13  N    0.861680   0.069727
    16  Cu  -0.343418   0.795930
    20  C   -0.249551   0.000801
    21  C    0.620070   0.002158
    23  C   -0.152487  -0.000406
    25  O    0.210499   0.000615
    26  C   -0.620679  -0.011782
    28  N    0.902692   0.071693
    29  C    0.453555   0.006508
    30  O   -0.156036   0.032568
    33  O    0.134156   0.000032
    34  O   -0.076509  -0.000160
    35  Cl  -0.749119   0.000736
    42  O    0.216473   0.000569
 APT charges:
               1
     1  C    0.230936
     2  C    0.189651
     3  C    0.049766
     4  H   -0.024241
     5  H   -0.020284
     6  H    0.010944
     7  C    0.019069
     8  H   -0.018658
     9  H   -0.006526
    10  H   -0.006213
    11  C    1.602194
    12  O   -1.199726
    13  N   -0.725751
    14  H    0.237726
    15  H    0.271985
    16  Cu   1.982941
    17  H   -0.055423
    18  H   -0.024840
    19  H    0.011157
    20  C    0.049788
    21  C    0.190780
    22  H   -0.007122
    23  C    0.019936
    24  H   -0.018001
    25  O   -0.962287
    26  C    0.230137
    27  H   -0.020712
    28  N   -0.723401
    29  C    1.601859
    30  O   -1.202457
    31  H    0.431904
    32  H   -0.005221
    33  O   -0.775298
    34  O   -0.811198
    35  Cl  -1.069746
    36  H    0.333375
    37  H    0.359686
    38  H    0.358086
    39  H    0.504098
    40  H   -0.053555
    41  H    0.031321
    42  O   -0.962089
    43  H    0.432289
    44  H    0.032985
    45  H    0.273546
    46  H    0.236590
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.262257
     2  C    0.136096
     3  C    0.016185
     7  C   -0.012328
    11  C    1.602194
    12  O   -1.199726
    13  N   -0.216040
    16  Cu   1.982941
    20  C    0.015393
    21  C    0.135357
    23  C   -0.010409
    25  O   -0.530382
    26  C    0.263122
    28  N   -0.213264
    29  C    1.601859
    30  O   -1.202457
    33  O   -0.057526
    34  O    0.026275
    35  Cl  -1.069746
    42  O   -0.529800
 Electronic spatial extent (au):  <R**2>=           8325.1215
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.6013    Y=            -16.2752    Z=             -0.5555  Tot=             16.4911
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -86.0697   YY=           -124.3239   ZZ=           -112.2893
   XY=              6.6129   XZ=              3.6619   YZ=              4.4819
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             21.4913   YY=            -16.7629   ZZ=             -4.7283
   XY=              6.6129   XZ=              3.6619   YZ=              4.4819
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             26.0857  YYY=            -82.9533  ZZZ=             60.8627  XYY=             14.9831
  XXY=            -37.2022  XXZ=             -2.9932  XZZ=             10.6978  YZZ=            -46.7394
  YYZ=             18.6201  XYZ=             11.3502
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7123.6651 YYYY=          -1383.5860 ZZZZ=           -909.7679 XXXY=             46.7183
 XXXZ=              3.7911 YYYX=            -16.1827 YYYZ=             47.6956 ZZZX=             21.6923
 ZZZY=              2.4623 XXYY=          -1622.8822 XXZZ=          -1222.5184 YYZZ=           -517.7932
 XXYZ=             29.4827 YYXZ=             37.3702 ZZXY=             25.4568
 N-N= 2.596863992694D+03 E-N=-1.242959999701D+04  KE= 3.053133618631D+03
  Exact polarizability: 265.041   0.511 220.668  -0.736   1.664 222.827
 Approx polarizability: 218.020  -0.038 198.196  -1.025   3.630 202.348
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00220      -2.47204      -0.88208      -0.82458
     2  C(13)              0.00126       1.41283       0.50413       0.47127
     3  C(13)              0.00064       0.71425       0.25486       0.23825
     4  H(1)               0.00000       0.01388       0.00495       0.00463
     5  H(1)               0.00005       0.23528       0.08395       0.07848
     6  H(1)              -0.00001      -0.02885      -0.01029      -0.00962
     7  C(13)             -0.00003      -0.03753      -0.01339      -0.01252
     8  H(1)               0.00000      -0.01770      -0.00631      -0.00590
     9  H(1)               0.00000      -0.01884      -0.00672      -0.00628
    10  H(1)               0.00001       0.05149       0.01837       0.01718
    11  C(13)             -0.00266      -2.98688      -1.06579      -0.99632
    12  O(17)              0.05508     -33.39034     -11.91450     -11.13782
    13  N(14)              0.06859      22.16222       7.90803       7.39252
    14  H(1)              -0.00125      -5.60151      -1.99876      -1.86846
    15  H(1)              -0.00140      -6.23749      -2.22569      -2.08060
    16  Cu(63)            -0.29183    -346.13719    -123.51035    -115.45894
    17  H(1)               0.00019       0.84300       0.30080       0.28120
    18  H(1)               0.00000       0.01807       0.00645       0.00603
    19  H(1)              -0.00001      -0.02776      -0.00991      -0.00926
    20  C(13)              0.00064       0.72203       0.25764       0.24084
    21  C(13)              0.00126       1.41846       0.50614       0.47315
    22  H(1)               0.00000      -0.01973      -0.00704      -0.00658
    23  C(13)             -0.00004      -0.04230      -0.01509      -0.01411
    24  H(1)               0.00000      -0.01690      -0.00603      -0.00564
    25  O(17)             -0.00002       0.01489       0.00531       0.00497
    26  C(13)             -0.00222      -2.49580      -0.89056      -0.83251
    27  H(1)               0.00005       0.23411       0.08354       0.07809
    28  N(14)              0.06940      22.42300       8.00108       7.47951
    29  C(13)             -0.00260      -2.92446      -1.04352      -0.97550
    30  O(17)              0.05411     -32.80419     -11.70535     -10.94230
    31  H(1)               0.00000       0.00331       0.00118       0.00110
    32  H(1)               0.00001       0.05115       0.01825       0.01706
    33  O(17)             -0.00526       3.18796       1.13754       1.06339
    34  O(17)             -0.00001       0.00634       0.00226       0.00211
    35  Cl(35)            -0.00422      -1.84956      -0.65997      -0.61695
    36  H(1)               0.00000      -0.00007      -0.00003      -0.00002
    37  H(1)              -0.00006      -0.26403      -0.09421      -0.08807
    38  H(1)              -0.00005      -0.20205      -0.07209      -0.06739
    39  H(1)               0.00000       0.00339       0.00121       0.00113
    40  H(1)               0.00019       0.84042       0.29988       0.28033
    41  H(1)              -0.00004      -0.17221      -0.06145      -0.05744
    42  O(17)              0.00002      -0.01453      -0.00518      -0.00485
    43  H(1)               0.00000      -0.00188      -0.00067      -0.00063
    44  H(1)              -0.00003      -0.14552      -0.05193      -0.04854
    45  H(1)              -0.00141      -6.30388      -2.24938      -2.10275
    46  H(1)              -0.00129      -5.75434      -2.05329      -1.91944
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009398     -0.006227     -0.003171
     2   Atom        0.005497     -0.002905     -0.002592
     3   Atom        0.002228     -0.000928     -0.001300
     4   Atom        0.001187     -0.000307     -0.000880
     5   Atom        0.001149     -0.000599     -0.000550
     6   Atom        0.001602     -0.000868     -0.000734
     7   Atom        0.002459     -0.001148     -0.001311
     8   Atom        0.002216     -0.000938     -0.001278
     9   Atom        0.002319     -0.000960     -0.001358
    10   Atom        0.001321     -0.000698     -0.000624
    11   Atom        0.010997     -0.010178     -0.000819
    12   Atom        0.036825     -0.084635      0.047810
    13   Atom        0.074978     -0.069790     -0.005187
    14   Atom       -0.003245      0.001017      0.002227
    15   Atom        0.001004     -0.005797      0.004794
    16   Atom        2.122337     -3.466157      1.343820
    17   Atom        0.002585     -0.002066     -0.000519
    18   Atom        0.001371     -0.000487     -0.000884
    19   Atom        0.001651     -0.000931     -0.000720
    20   Atom        0.002430     -0.001126     -0.001304
    21   Atom        0.005381     -0.002767     -0.002614
    22   Atom        0.002097     -0.000718     -0.001379
    23   Atom        0.002309     -0.000912     -0.001397
    24   Atom        0.001908     -0.000451     -0.001457
    25   Atom        0.013328     -0.008744     -0.004583
    26   Atom        0.009947     -0.006935     -0.003012
    27   Atom        0.001211     -0.000645     -0.000566
    28   Atom        0.087554     -0.078434     -0.009120
    29   Atom        0.011331     -0.010859     -0.000472
    30   Atom        0.026266     -0.080984      0.054717
    31   Atom        0.001407     -0.002451      0.001044
    32   Atom        0.001242     -0.000562     -0.000680
    33   Atom       -0.007252      0.011700     -0.004447
    34   Atom       -0.000931      0.002092     -0.001161
    35   Atom       -0.002676      0.004874     -0.002197
    36   Atom       -0.000758      0.001564     -0.000806
    37   Atom       -0.004061      0.004508     -0.000447
    38   Atom       -0.003838      0.007719     -0.003882
    39   Atom       -0.001801      0.004110     -0.002309
    40   Atom        0.002340     -0.001914     -0.000427
    41   Atom        0.002990      0.000369     -0.003358
    42   Atom        0.013352     -0.008305     -0.005047
    43   Atom        0.001621     -0.002443      0.000822
    44   Atom        0.003899     -0.000534     -0.003366
    45   Atom        0.001147     -0.004819      0.003672
    46   Atom       -0.002136     -0.000439      0.002575
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.004259     -0.001828      0.001554
     2   Atom       -0.000421      0.000958      0.000410
     3   Atom        0.001164     -0.000002     -0.000031
     4   Atom        0.001046      0.000124      0.000055
     5   Atom        0.000315      0.000324      0.000040
     6   Atom        0.000448     -0.000298     -0.000019
     7   Atom       -0.001119      0.001060     -0.000286
     8   Atom       -0.002213      0.001974     -0.000917
     9   Atom       -0.001253      0.000137      0.000009
    10   Atom       -0.000585      0.000745     -0.000193
    11   Atom        0.006329     -0.004380      0.005086
    12   Atom       -0.018193     -0.137191      0.008001
    13   Atom        0.044426      0.110710      0.031720
    14   Atom        0.004209      0.007332      0.014458
    15   Atom       -0.002585      0.015468     -0.007261
    16   Atom        0.213235     -0.153333      2.058311
    17   Atom       -0.000426     -0.002182      0.000322
    18   Atom       -0.000891     -0.000097      0.000032
    19   Atom       -0.000223      0.000352     -0.000003
    20   Atom       -0.000848      0.000084     -0.000047
    21   Atom        0.001193     -0.000750      0.000355
    22   Atom        0.001551     -0.000003      0.000058
    23   Atom        0.001486     -0.000909     -0.000332
    24   Atom        0.002592     -0.001765     -0.001024
    25   Atom       -0.007775      0.005287      0.000776
    26   Atom       -0.003009      0.001949      0.001454
    27   Atom       -0.000140     -0.000288      0.000004
    28   Atom       -0.028867     -0.113226      0.019627
    29   Atom       -0.004946      0.004357      0.005195
    30   Atom        0.022983      0.134021      0.015246
    31   Atom        0.000158      0.003148      0.000417
    32   Atom        0.000797     -0.000662     -0.000242
    33   Atom       -0.000795      0.000275     -0.006469
    34   Atom       -0.001333     -0.000412      0.001144
    35   Atom       -0.000768      0.000278     -0.004258
    36   Atom       -0.000661     -0.000160      0.000615
    37   Atom       -0.000330      0.000233     -0.005829
    38   Atom       -0.000413      0.000058     -0.001629
    39   Atom       -0.001983     -0.000329      0.001122
    40   Atom        0.000883      0.002190      0.000583
    41   Atom        0.005521     -0.000258     -0.000407
    42   Atom        0.008599     -0.004887      0.000990
    43   Atom        0.000023     -0.003171      0.000303
    44   Atom       -0.005191      0.000321     -0.000424
    45   Atom        0.003724     -0.014873     -0.008836
    46   Atom       -0.004601     -0.008849      0.013742
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0081    -1.088    -0.388    -0.363 -0.2560  0.8908 -0.3754
     1 C(13)  Bbb    -0.0025    -0.338    -0.121    -0.113  0.0023  0.3889  0.9213
              Bcc     0.0106     1.426     0.509     0.476  0.9667  0.2349 -0.1016
 
              Baa    -0.0033    -0.440    -0.157    -0.147  0.1044  0.7842 -0.6116
     2 C(13)  Bbb    -0.0023    -0.315    -0.112    -0.105 -0.0625  0.6189  0.7830
              Bcc     0.0056     0.755     0.269     0.252  0.9926 -0.0435  0.1136
 
              Baa    -0.0013    -0.179    -0.064    -0.060 -0.2393  0.7336  0.6361
     3 C(13)  Bbb    -0.0013    -0.171    -0.061    -0.057  0.2011 -0.6035  0.7716
              Bcc     0.0026     0.350     0.125     0.117  0.9499  0.3126 -0.0031
 
              Baa    -0.0009    -0.474    -0.169    -0.158 -0.1257  0.1332  0.9831
     4 H(1)   Bbb    -0.0008    -0.451    -0.161    -0.150 -0.4423  0.8795 -0.1757
              Bcc     0.0017     0.924     0.330     0.308  0.8880  0.4569  0.0516
 
              Baa    -0.0007    -0.352    -0.126    -0.117 -0.2155  0.9293  0.3000
     5 H(1)   Bbb    -0.0006    -0.322    -0.115    -0.107 -0.1142 -0.3291  0.9374
              Bcc     0.0013     0.674     0.240     0.225  0.9698  0.1677  0.1770
 
              Baa    -0.0010    -0.508    -0.181    -0.170 -0.1899  0.9659 -0.1759
     6 H(1)   Bbb    -0.0008    -0.408    -0.145    -0.136  0.0861  0.1949  0.9770
              Bcc     0.0017     0.916     0.327     0.306  0.9780  0.1703 -0.1201
 
              Baa    -0.0016    -0.213    -0.076    -0.071 -0.2656 -0.0487  0.9628
     7 C(13)  Bbb    -0.0015    -0.197    -0.070    -0.066  0.2433  0.9630  0.1159
              Bcc     0.0031     0.410     0.146     0.137  0.9329 -0.2650  0.2439
 
              Baa    -0.0022    -1.172    -0.418    -0.391 -0.5280 -0.3721  0.7634
     8 H(1)   Bbb    -0.0020    -1.078    -0.385    -0.360  0.1847  0.8271  0.5309
              Bcc     0.0042     2.250     0.803     0.751  0.8289 -0.4213  0.3680
 
              Baa    -0.0014    -0.761    -0.272    -0.254  0.2675  0.7310 -0.6278
     9 H(1)   Bbb    -0.0013    -0.704    -0.251    -0.235  0.1784  0.6027  0.7778
              Bcc     0.0027     1.465     0.523     0.489  0.9469 -0.3201  0.0308
 
              Baa    -0.0009    -0.468    -0.167    -0.156 -0.3600 -0.1889  0.9137
    10 H(1)   Bbb    -0.0009    -0.455    -0.162    -0.152  0.1660  0.9507  0.2619
              Bcc     0.0017     0.923     0.329     0.308  0.9181 -0.2459  0.3109
 
              Baa    -0.0146    -1.966    -0.701    -0.656 -0.2839  0.8673 -0.4089
    11 C(13)  Bbb     0.0013     0.169     0.060     0.056  0.1047  0.4520  0.8859
              Bcc     0.0134     1.797     0.641     0.599  0.9531  0.2087 -0.2191
 
              Baa    -0.0993     7.182     2.563     2.396  0.6500  0.4915  0.5796
    12 O(17)  Bbb    -0.0816     5.907     2.108     1.970 -0.3129  0.8682 -0.3853
              Bcc     0.1809   -13.089    -4.671    -4.366 -0.6925  0.0691  0.7181
 
              Baa    -0.0831    -3.207    -1.144    -1.070 -0.3784 -0.5353  0.7552
    13 N(14)  Bbb    -0.0822    -3.169    -1.131    -1.057 -0.4704  0.8138  0.3411
              Bcc     0.1653     6.376     2.275     2.127  0.7972  0.2262  0.5597
 
              Baa    -0.0134    -7.138    -2.547    -2.381 -0.2506 -0.6486  0.7187
    14 H(1)   Bbb    -0.0057    -3.064    -1.093    -1.022  0.9041 -0.4222 -0.0658
              Bcc     0.0191    10.202     3.640     3.403  0.3461  0.6333  0.6922
 
              Baa    -0.0139    -7.440    -2.655    -2.482 -0.6250  0.3995  0.6707
    15 H(1)   Bbb    -0.0065    -3.471    -1.238    -1.158  0.4723  0.8776 -0.0826
              Bcc     0.0204    10.911     3.893     3.639  0.6216 -0.2651  0.7371
 
              Baa    -4.2368  -599.851  -214.042  -200.089 -0.0398  0.9371 -0.3467
    16 Cu(63) Bbb     2.0471   289.836   103.421    96.679  0.6332  0.2921  0.7168
              Bcc     2.1897   310.015   110.621   103.410  0.7730 -0.1910 -0.6050
 
              Baa    -0.0021    -1.137    -0.406    -0.379 -0.0052  0.9793 -0.2024
    17 H(1)   Bbb    -0.0016    -0.869    -0.310    -0.290  0.4667  0.1814  0.8656
              Bcc     0.0038     2.005     0.716     0.669  0.8844 -0.0900 -0.4580
 
              Baa    -0.0009    -0.474    -0.169    -0.158  0.0892  0.1190  0.9889
    18 H(1)   Bbb    -0.0008    -0.451    -0.161    -0.150  0.3640  0.9203 -0.1436
              Bcc     0.0017     0.925     0.330     0.308  0.9271 -0.3727 -0.0388
 
              Baa    -0.0010    -0.509    -0.182    -0.170  0.1039  0.9840 -0.1445
    19 H(1)   Bbb    -0.0008    -0.409    -0.146    -0.136 -0.1279  0.1573  0.9792
              Bcc     0.0017     0.918     0.328     0.306  0.9863 -0.0832  0.1422
 
              Baa    -0.0013    -0.180    -0.064    -0.060  0.1575  0.7625  0.6275
    20 C(13)  Bbb    -0.0013    -0.172    -0.061    -0.057 -0.1565 -0.6081  0.7782
              Bcc     0.0026     0.352     0.126     0.117  0.9750 -0.2208  0.0236
 
              Baa    -0.0033    -0.440    -0.157    -0.147 -0.1600  0.7851 -0.5983
    21 C(13)  Bbb    -0.0023    -0.313    -0.112    -0.104 -0.0159  0.6040  0.7968
              Bcc     0.0056     0.753     0.269     0.251  0.9870  0.1370 -0.0841
 
              Baa    -0.0014    -0.772    -0.276    -0.258 -0.3145  0.7175 -0.6216
    22 H(1)   Bbb    -0.0013    -0.713    -0.254    -0.238 -0.2553  0.5668  0.7833
              Bcc     0.0028     1.485     0.530     0.495  0.9143  0.4050  0.0049
 
              Baa    -0.0016    -0.216    -0.077    -0.072  0.2578 -0.0909  0.9619
    23 C(13)  Bbb    -0.0015    -0.200    -0.071    -0.067 -0.3223  0.9304  0.1743
              Bcc     0.0031     0.416     0.148     0.139  0.9109  0.3550 -0.2105
 
              Baa    -0.0022    -1.197    -0.427    -0.399  0.5423 -0.3473  0.7651
    24 H(1)   Bbb    -0.0021    -1.097    -0.391    -0.366 -0.2711  0.7895  0.5506
              Bcc     0.0043     2.293     0.818     0.765  0.7953  0.5060 -0.3340
 
              Baa    -0.0120     0.871     0.311     0.290  0.3391  0.8801 -0.3323
    25 O(17)  Bbb    -0.0048     0.351     0.125     0.117 -0.1019  0.3855  0.9171
              Bcc     0.0169    -1.221    -0.436    -0.407  0.9352 -0.2771  0.2204
 
              Baa    -0.0081    -1.085    -0.387    -0.362  0.1903  0.9220 -0.3372
    26 C(13)  Bbb    -0.0026    -0.347    -0.124    -0.116 -0.0602  0.3538  0.9334
              Bcc     0.0107     1.432     0.511     0.478  0.9799 -0.1573  0.1228
 
              Baa    -0.0007    -0.353    -0.126    -0.118  0.1199  0.9389  0.3226
    27 H(1)   Bbb    -0.0006    -0.323    -0.115    -0.108  0.1223 -0.3364  0.9337
              Bcc     0.0013     0.676     0.241     0.225  0.9852 -0.0725 -0.1551
 
              Baa    -0.0842    -3.246    -1.158    -1.083  0.4135 -0.5068  0.7564
    28 N(14)  Bbb    -0.0831    -3.206    -1.144    -1.069  0.3830  0.8505  0.3605
              Bcc     0.1673     6.452     2.302     2.152  0.8260 -0.1406 -0.5458
 
              Baa    -0.0145    -1.950    -0.696    -0.650  0.2367  0.8852 -0.4005
    29 C(13)  Bbb     0.0013     0.178     0.063     0.059 -0.1649  0.4428  0.8813
              Bcc     0.0132     1.772     0.632     0.591  0.9575 -0.1426  0.2508
 
              Baa    -0.0977     7.067     2.522     2.357  0.6958 -0.4397 -0.5680
    30 O(17)  Bbb    -0.0804     5.815     2.075     1.940  0.2661  0.8923 -0.3647
              Bcc     0.1780   -12.881    -4.596    -4.297  0.6671  0.1026  0.7378
 
              Baa    -0.0025    -1.354    -0.483    -0.452  0.1689  0.9509 -0.2592
    31 H(1)   Bbb    -0.0019    -0.995    -0.355    -0.332 -0.6681  0.3038  0.6792
              Bcc     0.0044     2.349     0.838     0.784  0.7247  0.0584  0.6866
 
              Baa    -0.0009    -0.473    -0.169    -0.158  0.3591 -0.2025  0.9111
    32 H(1)   Bbb    -0.0009    -0.460    -0.164    -0.153 -0.2524  0.9187  0.3037
              Bcc     0.0017     0.933     0.333     0.311  0.8985  0.3390 -0.2788
 
              Baa    -0.0073     0.527     0.188     0.176  0.9992  0.0398 -0.0061
    33 O(17)  Bbb    -0.0067     0.486     0.173     0.162 -0.0074  0.3311  0.9436
              Bcc     0.0140    -1.013    -0.362    -0.338 -0.0395  0.9428 -0.3311
 
              Baa    -0.0015     0.110     0.039     0.037 -0.0864 -0.3294  0.9402
    34 O(17)  Bbb    -0.0014     0.104     0.037     0.035  0.9372  0.2932  0.1888
              Bcc     0.0030    -0.214    -0.076    -0.071 -0.3379  0.8975  0.2834
 
              Baa    -0.0042    -0.220    -0.078    -0.073  0.0511  0.4278  0.9024
    35 Cl(35) Bbb    -0.0027    -0.143    -0.051    -0.048  0.9951  0.0545 -0.0821
              Bcc     0.0069     0.363     0.130     0.121 -0.0843  0.9022 -0.4229
 
              Baa    -0.0010    -0.510    -0.182    -0.170 -0.0419 -0.2473  0.9680
    36 H(1)   Bbb    -0.0009    -0.498    -0.178    -0.166  0.9677  0.2312  0.1010
              Bcc     0.0019     1.007     0.359     0.336 -0.2488  0.9410  0.2296
 
              Baa    -0.0043    -2.297    -0.819    -0.766 -0.0530  0.5496  0.8338
    37 H(1)   Bbb    -0.0041    -2.173    -0.775    -0.725  0.9981  0.0563  0.0263
              Bcc     0.0084     4.470     1.595     1.491 -0.0325  0.8336 -0.5515
 
              Baa    -0.0041    -2.191    -0.782    -0.731 -0.0038  0.1364  0.9907
    38 H(1)   Bbb    -0.0039    -2.055    -0.733    -0.686  0.9994  0.0355 -0.0010
              Bcc     0.0080     4.246     1.515     1.416 -0.0353  0.9900 -0.1364
 
              Baa    -0.0025    -1.334    -0.476    -0.445 -0.0714 -0.1877  0.9796
    39 H(1)   Bbb    -0.0024    -1.282    -0.457    -0.428  0.9552  0.2699  0.1214
              Bcc     0.0049     2.616     0.933     0.873 -0.2872  0.9444  0.1600
 
              Baa    -0.0021    -1.133    -0.404    -0.378 -0.0781  0.9696 -0.2320
    40 H(1)   Bbb    -0.0016    -0.864    -0.308    -0.288 -0.5050  0.1622  0.8478
              Bcc     0.0037     1.998     0.713     0.666  0.8596  0.1833  0.4770
 
              Baa    -0.0040    -2.152    -0.768    -0.718 -0.5952  0.7682  0.2357
    41 H(1)   Bbb    -0.0033    -1.782    -0.636    -0.594  0.1787 -0.1594  0.9709
              Bcc     0.0074     3.934     1.404     1.312  0.7834  0.6200 -0.0424
 
              Baa    -0.0123     0.889     0.317     0.297 -0.3576  0.8620 -0.3593
    42 O(17)  Bbb    -0.0049     0.355     0.127     0.118  0.0545  0.4034  0.9134
              Bcc     0.0172    -1.244    -0.444    -0.415  0.9323  0.3071 -0.1912
 
              Baa    -0.0026    -1.361    -0.486    -0.454 -0.2390  0.9210 -0.3075
    43 H(1)   Bbb    -0.0019    -0.999    -0.357    -0.333  0.6179  0.3886  0.6835
              Bcc     0.0044     2.360     0.842     0.787  0.7490 -0.0267 -0.6620
 
              Baa    -0.0040    -2.141    -0.764    -0.714  0.5200  0.8093  0.2731
    44 H(1)   Bbb    -0.0033    -1.782    -0.636    -0.594 -0.1883 -0.2032  0.9609
              Bcc     0.0074     3.922     1.400     1.308  0.8332 -0.5511  0.0467
 
              Baa    -0.0141    -7.516    -2.682    -2.507  0.5734  0.4328  0.6956
    45 H(1)   Bbb    -0.0065    -3.467    -1.237    -1.156 -0.5448  0.8356 -0.0708
              Bcc     0.0206    10.982     3.919     3.663 -0.6119 -0.3384  0.7149
 
              Baa    -0.0135    -7.212    -2.573    -2.406  0.2915 -0.6423  0.7088
    46 H(1)   Bbb    -0.0058    -3.080    -1.099    -1.027  0.8624  0.4971  0.0958
              Bcc     0.0193    10.291     3.672     3.433 -0.4139  0.5834  0.6988
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Jun 30 16:51:30 2021, MaxMem=  4294967296 cpu:        39.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     279
 Leave Link  701 at Wed Jun 30 16:51:58 2021, MaxMem=  4294967296 cpu:       431.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jun 30 16:51:58 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jun 30 17:05:13 2021, MaxMem=  4294967296 cpu:     12659.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.02343767D+00-6.40315442D+00-2.18555582D-01
 Polarizability= 2.65040955D+02 5.10559778D-01 2.20667671D+02
                -7.35617543D-01 1.66394868D+00 2.22827436D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001810   -0.000001909   -0.000012594
      2        6           0.000000045    0.000009314   -0.000004936
      3        6           0.000006424   -0.000006127    0.000004367
      4        1          -0.000006380   -0.000005354   -0.000001172
      5        1           0.000001010   -0.000008544   -0.000000910
      6        1           0.000000228   -0.000001965   -0.000000566
      7        6          -0.000025807   -0.000025198    0.000000583
      8        1          -0.000003575   -0.000017495   -0.000030415
      9        1          -0.000003086    0.000000255   -0.000004246
     10        1          -0.000004472   -0.000006038   -0.000000246
     11        6           0.000083912   -0.000007927    0.000016786
     12        8           0.000001610   -0.000057446   -0.000011931
     13        7          -0.000040744   -0.000020270    0.000017335
     14        1          -0.000057146   -0.000002910    0.000051035
     15        1          -0.000017182    0.000018579   -0.000000475
     16       29          -0.000006645    0.000033560    0.000001977
     17        1           0.000001544    0.000002403    0.000007852
     18        1           0.000009386    0.000003786    0.000002137
     19        1          -0.000001958    0.000002229    0.000005933
     20        6           0.000000952    0.000001882    0.000004481
     21        6           0.000008256   -0.000020291   -0.000029024
     22        1          -0.000013573    0.000008521    0.000015711
     23        6           0.000016660    0.000018717   -0.000013083
     24        1           0.000011627   -0.000006049   -0.000009920
     25        8           0.000009199   -0.000006535   -0.000028109
     26        6           0.000003725    0.000018617    0.000006927
     27        1          -0.000000607    0.000007929   -0.000001844
     28        7           0.000034297    0.000047604   -0.000034317
     29        6          -0.000003597    0.000025924    0.000032885
     30        8           0.000004595   -0.000003882    0.000023319
     31        1          -0.000004315   -0.000002985   -0.000006188
     32        1          -0.000006255    0.000000607    0.000006269
     33        8          -0.000029828   -0.000084265    0.000059035
     34        8          -0.000011641    0.000010114    0.000014800
     35       17           0.000001237    0.000010580    0.000033313
     36        1          -0.000005344   -0.000002544   -0.000002148
     37        1          -0.000003855    0.000014616    0.000004524
     38        1           0.000027399    0.000008370   -0.000055573
     39        1           0.000003245   -0.000005010   -0.000022397
     40        1          -0.000013049   -0.000004783    0.000004368
     41        1           0.000000731   -0.000001765   -0.000018865
     42        8           0.000004833    0.000001596   -0.000009678
     43        1           0.000004434   -0.000006119   -0.000014223
     44        1          -0.000013591    0.000035954    0.000004134
     45        1           0.000008954   -0.000013154   -0.000007892
     46        1           0.000026539    0.000037406    0.000002980
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000084265 RMS     0.000020582
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jun 30 17:05:13 2021, MaxMem=  4294967296 cpu:         9.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000109340 RMS     0.000021688
 Search for a local minimum.
 Step number   1 out of a maximum of  276
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21688D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00017   0.00019   0.00045   0.00051   0.00060
     Eigenvalues ---    0.00106   0.00127   0.00190   0.00204   0.00243
     Eigenvalues ---    0.00286   0.00296   0.00388   0.00539   0.00638
     Eigenvalues ---    0.00685   0.00708   0.00964   0.01016   0.01134
     Eigenvalues ---    0.01218   0.01256   0.01282   0.01572   0.01614
     Eigenvalues ---    0.01858   0.01993   0.02020   0.02031   0.02189
     Eigenvalues ---    0.02765   0.02836   0.03098   0.03215   0.03342
     Eigenvalues ---    0.03808   0.03821   0.03948   0.03964   0.04079
     Eigenvalues ---    0.04257   0.04315   0.04541   0.04570   0.04605
     Eigenvalues ---    0.04723   0.04726   0.04766   0.04779   0.04864
     Eigenvalues ---    0.04877   0.04912   0.04928   0.05028   0.05041
     Eigenvalues ---    0.05174   0.05235   0.05634   0.05771   0.06029
     Eigenvalues ---    0.06440   0.07288   0.07450   0.08347   0.10707
     Eigenvalues ---    0.11376   0.11877   0.12632   0.12651   0.12975
     Eigenvalues ---    0.12997   0.13555   0.13570   0.14220   0.14305
     Eigenvalues ---    0.14751   0.15117   0.15150   0.15625   0.15700
     Eigenvalues ---    0.15970   0.16059   0.17295   0.17498   0.18556
     Eigenvalues ---    0.18715   0.19444   0.19483   0.21063   0.21228
     Eigenvalues ---    0.24289   0.24391   0.27408   0.27491   0.30361
     Eigenvalues ---    0.30445   0.31149   0.31350   0.31612   0.31671
     Eigenvalues ---    0.34163   0.34193   0.34925   0.34941   0.34992
     Eigenvalues ---    0.35011   0.35181   0.35189   0.35289   0.35295
     Eigenvalues ---    0.35508   0.35570   0.36074   0.36086   0.36186
     Eigenvalues ---    0.36195   0.37075   0.37108   0.46761   0.46796
     Eigenvalues ---    0.47820   0.47858   0.49562   0.50087   0.54014
     Eigenvalues ---    0.54901   0.54967   0.57427   0.57699   0.58096
     Eigenvalues ---    0.80970   0.81242
 RFO step:  Lambda=-9.58982436D-06 EMin= 1.65975260D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.02094824 RMS(Int)=  0.00007808
 Iteration  2 RMS(Cart)=  0.00020306 RMS(Int)=  0.00000421
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000421
 ITry= 1 IFail=0 DXMaxC= 8.23D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91582   0.00006   0.00000  -0.00038  -0.00038   2.91544
    R2        2.85572   0.00000   0.00000   0.00011   0.00011   2.85583
    R3        2.78517  -0.00003   0.00000  -0.00023  -0.00023   2.78494
    R4        2.05353   0.00000   0.00000   0.00014   0.00014   2.05367
    R5        2.88126   0.00000   0.00000   0.00019   0.00019   2.88145
    R6        2.88314  -0.00002   0.00000  -0.00023  -0.00023   2.88291
    R7        2.05589  -0.00001   0.00000   0.00001   0.00001   2.05590
    R8        2.05251   0.00000   0.00000   0.00002   0.00002   2.05253
    R9        2.05092   0.00000   0.00000   0.00000   0.00000   2.05092
   R10        2.04724   0.00000   0.00000  -0.00005  -0.00005   2.04719
   R11        2.05343   0.00000   0.00000   0.00002   0.00002   2.05345
   R12        2.05295   0.00000   0.00000  -0.00007  -0.00007   2.05287
   R13        2.04966   0.00000   0.00000   0.00002   0.00002   2.04968
   R14        2.29726  -0.00004   0.00000   0.00004   0.00005   2.29731
   R15        2.45259  -0.00002   0.00000  -0.00014  -0.00014   2.45246
   R16        3.82117  -0.00005   0.00000  -0.00080  -0.00080   3.82037
   R17        1.90407  -0.00004   0.00000  -0.00008  -0.00008   1.90399
   R18        1.90875   0.00002   0.00000   0.00005   0.00005   1.90880
   R19        3.87360   0.00010   0.00000   0.00174   0.00174   3.87534
   R20        3.86770   0.00008   0.00000  -0.00013  -0.00014   3.86756
   R21        3.82908   0.00002   0.00000   0.00201   0.00202   3.83110
   R22        4.67234   0.00006   0.00000   0.00979   0.00979   4.68212
   R23        4.84225   0.00001   0.00000  -0.00650  -0.00650   4.83575
   R24        2.05562  -0.00001   0.00000  -0.00001  -0.00001   2.05561
   R25        2.05236   0.00000   0.00000   0.00001   0.00001   2.05238
   R26        2.04716   0.00000   0.00000   0.00001   0.00001   2.04717
   R27        2.88111   0.00001   0.00000   0.00006   0.00006   2.88116
   R28        2.05089   0.00000   0.00000   0.00000   0.00000   2.05090
   R29        2.88312   0.00000   0.00000   0.00000   0.00000   2.88313
   R30        2.91645   0.00001   0.00000  -0.00018  -0.00018   2.91626
   R31        2.05319   0.00001   0.00000  -0.00001  -0.00001   2.05318
   R32        2.05329  -0.00001   0.00000   0.00001   0.00001   2.05330
   R33        2.04974  -0.00001   0.00000  -0.00004  -0.00004   2.04969
   R34        2.45313  -0.00002   0.00000   0.00004   0.00004   2.45316
   R35        1.81658  -0.00001   0.00000   0.00001   0.00001   1.81658
   R36        2.78525   0.00002   0.00000  -0.00009  -0.00010   2.78515
   R37        2.85529  -0.00001   0.00000   0.00005   0.00005   2.85534
   R38        2.05298  -0.00003   0.00000   0.00003   0.00003   2.05300
   R39        1.90875  -0.00001   0.00000   0.00005   0.00005   1.90880
   R40        1.90369  -0.00003   0.00000   0.00001   0.00001   1.90370
   R41        2.29699  -0.00001   0.00000  -0.00009  -0.00009   2.29690
   R42        1.80213   0.00000   0.00000  -0.00001  -0.00001   1.80213
   R43        1.80201   0.00002   0.00000   0.00003   0.00003   1.80204
   R44        1.79883   0.00000   0.00000   0.00000   0.00000   1.79883
   R45        1.81710   0.00001   0.00000   0.00002   0.00002   1.81712
   R46        4.31141  -0.00001   0.00000  -0.00080  -0.00080   4.31061
   R47        1.81671  -0.00001   0.00000  -0.00001  -0.00001   1.81670
    A1        2.02115   0.00005   0.00000   0.00217   0.00217   2.02333
    A2        1.96797   0.00002   0.00000   0.00110   0.00111   1.96908
    A3        1.89503  -0.00004   0.00000  -0.00063  -0.00063   1.89440
    A4        1.87081  -0.00005   0.00000  -0.00086  -0.00088   1.86993
    A5        1.82434   0.00000   0.00000  -0.00124  -0.00124   1.82310
    A6        1.87426   0.00002   0.00000  -0.00092  -0.00091   1.87335
    A7        1.97216  -0.00003   0.00000  -0.00022  -0.00022   1.97193
    A8        1.96772   0.00006   0.00000   0.00080   0.00080   1.96852
    A9        1.80945   0.00000   0.00000  -0.00006  -0.00006   1.80939
   A10        1.94911  -0.00002   0.00000   0.00002   0.00002   1.94913
   A11        1.86805   0.00001   0.00000  -0.00030  -0.00030   1.86776
   A12        1.88707  -0.00002   0.00000  -0.00032  -0.00032   1.88674
   A13        1.94179   0.00001   0.00000  -0.00001  -0.00001   1.94178
   A14        1.90733   0.00000   0.00000  -0.00004  -0.00004   1.90730
   A15        1.95356  -0.00001   0.00000   0.00009   0.00009   1.95365
   A16        1.88226  -0.00001   0.00000  -0.00009  -0.00009   1.88217
   A17        1.89166   0.00000   0.00000   0.00003   0.00003   1.89169
   A18        1.88503   0.00000   0.00000   0.00001   0.00001   1.88504
   A19        1.96776  -0.00002   0.00000  -0.00026  -0.00026   1.96750
   A20        1.94205   0.00002   0.00000   0.00044   0.00044   1.94248
   A21        1.91516   0.00000   0.00000  -0.00009  -0.00009   1.91506
   A22        1.88489   0.00001   0.00000   0.00033   0.00033   1.88522
   A23        1.87198   0.00000   0.00000  -0.00056  -0.00056   1.87142
   A24        1.87854   0.00000   0.00000   0.00013   0.00013   1.87867
   A25        2.13702   0.00005   0.00000  -0.00067  -0.00068   2.13634
   A26        2.01466  -0.00003   0.00000   0.00073   0.00074   2.01540
   A27        2.13091  -0.00002   0.00000  -0.00010  -0.00010   2.13081
   A28        2.00666   0.00002   0.00000   0.00045   0.00044   2.00710
   A29        1.90981  -0.00003   0.00000  -0.00046  -0.00045   1.90937
   A30        1.92634  -0.00001   0.00000   0.00016   0.00017   1.92651
   A31        1.95108   0.00002   0.00000  -0.00142  -0.00144   1.94963
   A32        1.85867   0.00001   0.00000   0.00005   0.00005   1.85872
   A33        1.99699   0.00001   0.00000   0.00010   0.00011   1.99710
   A34        1.81623   0.00000   0.00000   0.00175   0.00176   1.81798
   A35        1.40677  -0.00003   0.00000  -0.00081  -0.00082   1.40595
   A36        1.62875  -0.00002   0.00000  -0.00179  -0.00178   1.62697
   A37        1.48323  -0.00001   0.00000  -0.00014  -0.00014   1.48309
   A38        1.68528   0.00002   0.00000   0.00141   0.00141   1.68668
   A39        1.81814   0.00006   0.00000   0.00207   0.00206   1.82021
   A40        1.52011  -0.00003   0.00000  -0.00472  -0.00472   1.51539
   A41        1.61151   0.00003   0.00000   0.00603   0.00603   1.61755
   A42        1.40535  -0.00001   0.00000  -0.00079  -0.00080   1.40455
   A43        1.51225   0.00002   0.00000  -0.00216  -0.00216   1.51010
   A44        1.60383  -0.00002   0.00000   0.00083   0.00083   1.60466
   A45        1.45254   0.00002   0.00000  -0.00153  -0.00153   1.45101
   A46        1.70155  -0.00001   0.00000   0.00037   0.00037   1.70192
   A47        1.89142  -0.00001   0.00000  -0.00006  -0.00006   1.89136
   A48        1.94184   0.00001   0.00000   0.00016   0.00016   1.94200
   A49        1.88241   0.00000   0.00000  -0.00010  -0.00010   1.88231
   A50        1.95374   0.00000   0.00000  -0.00009  -0.00009   1.95365
   A51        1.88505   0.00000   0.00000   0.00006   0.00006   1.88510
   A52        1.90718   0.00000   0.00000   0.00003   0.00003   1.90721
   A53        1.86784   0.00001   0.00000   0.00009   0.00009   1.86793
   A54        1.88717  -0.00001   0.00000  -0.00016  -0.00016   1.88701
   A55        1.81050   0.00000   0.00000   0.00021   0.00021   1.81071
   A56        1.94928   0.00000   0.00000  -0.00005  -0.00005   1.94924
   A57        1.97289  -0.00003   0.00000  -0.00012  -0.00012   1.97277
   A58        1.96599   0.00003   0.00000   0.00004   0.00004   1.96603
   A59        1.94218   0.00000   0.00000   0.00003   0.00003   1.94220
   A60        1.96782  -0.00001   0.00000  -0.00036  -0.00036   1.96746
   A61        1.91521  -0.00001   0.00000   0.00021   0.00021   1.91542
   A62        1.88514   0.00001   0.00000   0.00001   0.00001   1.88515
   A63        1.87792   0.00001   0.00000   0.00018   0.00018   1.87810
   A64        1.87207   0.00000   0.00000  -0.00005  -0.00005   1.87202
   A65        1.92842  -0.00001   0.00000  -0.00007  -0.00007   1.92835
   A66        1.96674   0.00004   0.00000   0.00062   0.00063   1.96737
   A67        2.01584   0.00000   0.00000   0.00115   0.00115   2.01699
   A68        1.89709  -0.00002   0.00000   0.00024   0.00023   1.89732
   A69        1.87089   0.00000   0.00000  -0.00043  -0.00044   1.87044
   A70        1.87521  -0.00001   0.00000  -0.00086  -0.00086   1.87435
   A71        1.82858   0.00000   0.00000  -0.00096  -0.00096   1.82762
   A72        1.95316  -0.00002   0.00000  -0.00093  -0.00095   1.95220
   A73        1.81399   0.00003   0.00000   0.00035   0.00035   1.81434
   A74        1.99564   0.00000   0.00000   0.00077   0.00077   1.99641
   A75        1.92749   0.00001   0.00000   0.00033   0.00033   1.92783
   A76        1.91004  -0.00001   0.00000  -0.00016  -0.00016   1.90989
   A77        1.85870  -0.00001   0.00000  -0.00028  -0.00028   1.85841
   A78        2.01413  -0.00004   0.00000   0.00018   0.00018   2.01431
   A79        2.13064   0.00002   0.00000   0.00018   0.00018   2.13082
   A80        2.13795   0.00002   0.00000  -0.00037  -0.00038   2.13756
   A81        2.00239   0.00000   0.00000  -0.00069  -0.00070   2.00169
   A82        2.17129   0.00001   0.00000   0.00270   0.00268   2.17397
   A83        2.25489  -0.00005   0.00000  -0.00170  -0.00172   2.25317
   A84        1.85119   0.00004   0.00000   0.00011   0.00009   1.85128
   A85        1.83702  -0.00001   0.00000   0.00004   0.00004   1.83706
   A86        1.79986   0.00011   0.00000   0.00627   0.00627   1.80614
   A87        1.92934  -0.00002   0.00000  -0.00009  -0.00009   1.92924
   A88        3.22491   0.00002   0.00000   0.00125   0.00124   3.22616
   A89        3.03552  -0.00005   0.00000  -0.00260  -0.00260   3.03292
   A90        3.16850   0.00001   0.00000   0.00127   0.00127   3.16977
   A91        3.11547   0.00002   0.00000  -0.00100  -0.00100   3.11447
   A92        3.29534   0.00000   0.00000   0.00293   0.00294   3.29828
   A93        2.98052  -0.00001   0.00000  -0.00609  -0.00608   2.97443
   A94        3.15612   0.00001   0.00000  -0.00112  -0.00113   3.15500
   A95        3.15626  -0.00002   0.00000   0.00053   0.00053   3.15679
    D1       -1.34826   0.00001   0.00000   0.00457   0.00457  -1.34369
    D2        0.88234   0.00002   0.00000   0.00509   0.00509   0.88743
    D3        2.91885   0.00001   0.00000   0.00506   0.00506   2.92390
    D4        2.77121   0.00003   0.00000   0.00301   0.00302   2.77423
    D5       -1.28138   0.00003   0.00000   0.00354   0.00354  -1.27784
    D6        0.75513   0.00003   0.00000   0.00350   0.00351   0.75864
    D7        0.69652   0.00002   0.00000   0.00390   0.00390   0.70041
    D8        2.92711   0.00002   0.00000   0.00442   0.00442   2.93153
    D9       -1.31956   0.00002   0.00000   0.00438   0.00438  -1.31518
   D10       -2.37293  -0.00003   0.00000  -0.01307  -0.01308  -2.38601
   D11        0.80518  -0.00002   0.00000  -0.01183  -0.01183   0.79335
   D12       -0.15949   0.00000   0.00000  -0.01070  -0.01070  -0.17019
   D13        3.01862   0.00000   0.00000  -0.00945  -0.00945   3.00916
   D14        1.82641  -0.00001   0.00000  -0.01266  -0.01266   1.81375
   D15       -1.27867   0.00000   0.00000  -0.01141  -0.01141  -1.29008
   D16       -1.51046   0.00004   0.00000   0.01294   0.01294  -1.49752
   D17        0.52943   0.00002   0.00000   0.01283   0.01283   0.54226
   D18        2.54202   0.00003   0.00000   0.01423   0.01423   2.55625
   D19        2.52825  -0.00001   0.00000   0.00998   0.00998   2.53823
   D20       -1.71504  -0.00002   0.00000   0.00987   0.00987  -1.70517
   D21        0.29755  -0.00001   0.00000   0.01127   0.01127   0.30882
   D22        0.57629   0.00001   0.00000   0.01222   0.01222   0.58851
   D23        2.61618   0.00000   0.00000   0.01210   0.01211   2.62829
   D24       -1.65441   0.00001   0.00000   0.01351   0.01351  -1.64090
   D25       -0.91228   0.00002   0.00000   0.00315   0.00315  -0.90913
   D26       -2.98882   0.00002   0.00000   0.00330   0.00330  -2.98552
   D27        1.20705   0.00002   0.00000   0.00325   0.00325   1.21030
   D28        3.13061  -0.00003   0.00000   0.00223   0.00223   3.13284
   D29        1.05407  -0.00003   0.00000   0.00237   0.00237   1.05644
   D30       -1.03325  -0.00002   0.00000   0.00232   0.00232  -1.03092
   D31        1.06849   0.00001   0.00000   0.00279   0.00279   1.07128
   D32       -1.00805   0.00001   0.00000   0.00293   0.00293  -1.00512
   D33       -3.09537   0.00001   0.00000   0.00289   0.00289  -3.09248
   D34        0.91067   0.00002   0.00000   0.00498   0.00498   0.91564
   D35       -1.21015   0.00001   0.00000   0.00442   0.00442  -1.20573
   D36        2.99593   0.00001   0.00000   0.00405   0.00405   2.99998
   D37       -3.12987   0.00002   0.00000   0.00536   0.00536  -3.12451
   D38        1.03250   0.00000   0.00000   0.00480   0.00480   1.03730
   D39       -1.04460   0.00000   0.00000   0.00443   0.00443  -1.04017
   D40       -1.07916   0.00001   0.00000   0.00481   0.00481  -1.07435
   D41        3.08321   0.00000   0.00000   0.00425   0.00425   3.08746
   D42        1.00611  -0.00001   0.00000   0.00388   0.00388   1.00999
   D43       -0.06906   0.00001   0.00000   0.00415   0.00415  -0.06491
   D44        3.03361   0.00001   0.00000   0.00284   0.00283   3.03644
   D45        3.10419   0.00000   0.00000  -0.00158  -0.00158   3.10261
   D46       -0.00103   0.00000   0.00000  -0.00032  -0.00032  -0.00135
   D47        0.19301  -0.00001   0.00000   0.00241   0.00241   0.19542
   D48       -2.78751   0.00000   0.00000   0.00849   0.00849  -2.77901
   D49       -1.34075   0.00002   0.00000   0.00712   0.00711  -1.33364
   D50        1.78631   0.00001   0.00000   0.00824   0.00824   1.79455
   D51       -2.46383   0.00001   0.00000   0.01719   0.01719  -2.44664
   D52        1.73206   0.00001   0.00000   0.01769   0.01770   1.74976
   D53       -0.33609   0.00000   0.00000   0.01609   0.01609  -0.32000
   D54       -0.27301   0.00001   0.00000  -0.00803  -0.00803  -0.28104
   D55        2.71483   0.00001   0.00000  -0.01096  -0.01097   2.70386
   D56        1.21733   0.00000   0.00000  -0.00737  -0.00737   1.20996
   D57       -1.95316  -0.00001   0.00000  -0.00846  -0.00845  -1.96162
   D58       -2.45619   0.00002   0.00000  -0.00630  -0.00630  -2.46249
   D59        0.53165   0.00002   0.00000  -0.00923  -0.00924   0.52241
   D60       -0.96585   0.00002   0.00000  -0.00565  -0.00565  -0.97149
   D61        2.14684   0.00001   0.00000  -0.00673  -0.00673   2.14011
   D62        1.80597   0.00000   0.00000  -0.00751  -0.00751   1.79846
   D63       -1.48937   0.00000   0.00000  -0.01045  -0.01045  -1.49982
   D64       -2.98687   0.00000   0.00000  -0.00686  -0.00686  -2.99372
   D65        0.12582  -0.00001   0.00000  -0.00794  -0.00794   0.11788
   D66        2.46625  -0.00001   0.00000  -0.01651  -0.01649   2.44976
   D67        0.34769   0.00002   0.00000  -0.01285  -0.01284   0.33485
   D68       -1.72524  -0.00002   0.00000  -0.01595  -0.01595  -1.74119
   D69       -2.68295   0.00003   0.00000   0.01490   0.01490  -2.66805
   D70        1.52016   0.00002   0.00000   0.01477   0.01478   1.53494
   D71       -0.49882   0.00002   0.00000   0.01452   0.01452  -0.48430
   D72        0.28119   0.00002   0.00000   0.00813   0.00813   0.28932
   D73       -1.79888   0.00000   0.00000   0.00801   0.00801  -1.79087
   D74        2.46532   0.00000   0.00000   0.00775   0.00775   2.47307
   D75       -1.17935   0.00000   0.00000   0.00931   0.00931  -1.17005
   D76        3.02376  -0.00002   0.00000   0.00918   0.00918   3.03294
   D77        1.00478  -0.00002   0.00000   0.00893   0.00892   1.01370
   D78        1.97906   0.00001   0.00000   0.00836   0.00836   1.98742
   D79       -0.10101  -0.00001   0.00000   0.00824   0.00824  -0.09277
   D80       -2.11999  -0.00001   0.00000   0.00798   0.00798  -2.11201
   D81        2.78836  -0.00001   0.00000  -0.00703  -0.00703   2.78133
   D82       -0.21807  -0.00002   0.00000  -0.00514  -0.00515  -0.22322
   D83        1.31282   0.00000   0.00000  -0.00701  -0.00701   1.30581
   D84       -1.80068   0.00001   0.00000  -0.00583  -0.00583  -1.80651
   D85       -0.77758   0.00001   0.00000   0.00261   0.00261  -0.77496
   D86        2.23176   0.00001   0.00000   0.01521   0.01521   2.24697
   D87       -2.18801   0.00004   0.00000   0.00305   0.00305  -2.18496
   D88        0.82133   0.00004   0.00000   0.01564   0.01564   0.83697
   D89        2.27321  -0.00002   0.00000   0.00048   0.00047   2.27368
   D90       -1.00064  -0.00002   0.00000   0.01307   0.01306  -0.98757
   D91        0.86226  -0.00001   0.00000   0.00097   0.00097   0.86324
   D92       -2.41159   0.00000   0.00000   0.01357   0.01357  -2.39802
   D93       -0.41723   0.00000   0.00000  -0.00775  -0.00775  -0.42498
   D94        2.60021   0.00000   0.00000   0.00592   0.00592   2.60612
   D95        0.36534  -0.00001   0.00000  -0.01001  -0.01001   0.35533
   D96        1.77562  -0.00004   0.00000  -0.01013  -0.01013   1.76549
   D97       -2.68768   0.00002   0.00000  -0.00775  -0.00775  -2.69543
   D98       -1.27946   0.00001   0.00000  -0.00844  -0.00844  -1.28790
   D99       -1.07370   0.00000   0.00000   0.00136   0.00136  -1.07234
   D100      -3.13591   0.00001   0.00000   0.00153   0.00153  -3.13439
   D101       0.90859  -0.00001   0.00000   0.00161   0.00161   0.91020
   D102       3.09031   0.00000   0.00000   0.00138   0.00138   3.09169
   D103       1.02809   0.00001   0.00000   0.00155   0.00155   1.02964
   D104      -1.21059  -0.00001   0.00000   0.00163   0.00163  -1.20895
   D105       1.00296   0.00000   0.00000   0.00135   0.00135   1.00431
   D106      -1.05926   0.00001   0.00000   0.00152   0.00152  -1.05774
   D107       2.98525  -0.00001   0.00000   0.00160   0.00160   2.98685
   D108      -3.07991   0.00000   0.00000   0.00008   0.00008  -3.07984
   D109       1.08201   0.00000   0.00000   0.00030   0.00030   1.08230
   D110      -1.00346   0.00000   0.00000   0.00045   0.00045  -1.00301
   D111      -1.02930   0.00000   0.00000   0.00006   0.00006  -1.02924
   D112       3.13262   0.00000   0.00000   0.00028   0.00028   3.13290
   D113       1.04715   0.00001   0.00000   0.00044   0.00044   1.04759
   D114       1.21306  -0.00002   0.00000  -0.00011  -0.00011   1.21295
   D115      -0.90821  -0.00002   0.00000   0.00011   0.00011  -0.90810
   D116      -2.99368  -0.00002   0.00000   0.00027   0.00027  -2.99341
   D117      -0.76209   0.00000   0.00000   0.00147   0.00147  -0.76062
   D118      -2.92046  -0.00003   0.00000   0.00060   0.00060  -2.91986
   D119       1.31441   0.00000   0.00000   0.00094   0.00094   1.31534
   D120      -2.77888   0.00000   0.00000   0.00129   0.00129  -2.77759
   D121       1.34593  -0.00002   0.00000   0.00042   0.00042   1.34635
   D122      -0.70239   0.00000   0.00000   0.00076   0.00076  -0.70163
   D123       1.27433   0.00001   0.00000   0.00142   0.00142   1.27575
   D124      -0.88404  -0.00002   0.00000   0.00055   0.00055  -0.88349
   D125      -2.93236   0.00001   0.00000   0.00089   0.00089  -2.93147
   D126      -3.10524   0.00001   0.00000   0.00133   0.00133  -3.10392
   D127       0.00420   0.00000   0.00000   0.00068   0.00068   0.00488
   D128      -2.52836  -0.00004   0.00000  -0.01103  -0.01103  -2.53939
   D129      -0.51657  -0.00001   0.00000  -0.01096  -0.01096  -0.52753
   D130       1.52416  -0.00003   0.00000  -0.01121  -0.01121   1.51295
   D131      -0.29165  -0.00001   0.00000  -0.00942  -0.00943  -0.30108
   D132       1.72014   0.00001   0.00000  -0.00935  -0.00936   1.71078
   D133      -2.52232   0.00000   0.00000  -0.00960  -0.00960  -2.53192
   D134       1.66564  -0.00002   0.00000  -0.01113  -0.01113   1.65451
   D135      -2.60576   0.00000   0.00000  -0.01106  -0.01106  -2.61682
   D136      -0.56503  -0.00001   0.00000  -0.01131  -0.01130  -0.57634
   D137      -0.83708   0.00004   0.00000   0.00651   0.00651  -0.83057
   D138       2.33682   0.00005   0.00000   0.00714   0.00714   2.34396
   D139      -3.04499  -0.00001   0.00000   0.00519   0.00519  -3.03980
   D140       0.12890   0.00001   0.00000   0.00583   0.00582   0.13473
   D141       1.24926   0.00000   0.00000   0.00678   0.00679   1.25605
   D142      -1.86003   0.00002   0.00000   0.00742   0.00742  -1.85261
   D143      -2.99960   0.00003   0.00000   0.00156   0.00156  -2.99803
   D144       0.10756   0.00001   0.00000   0.00088   0.00088   0.10845
   D145       2.72873   0.00001   0.00000   0.00810   0.00810   2.73683
         Item               Value     Threshold  Converged?
 Maximum Force            0.000109     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.082332     0.001800     NO 
 RMS     Displacement     0.020945     0.001200     NO 
 Predicted change in Energy=-4.841331D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jun 30 17:05:14 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.684944   -1.066034   -0.372208
      2          6           0       -4.012551   -0.733070   -1.084089
      3          6           0       -5.203429   -1.491477   -0.508214
      4          1           0       -5.007234   -2.558912   -0.465656
      5          1           0       -6.068411   -1.337538   -1.145383
      6          1           0       -5.456750   -1.150614    0.488397
      7          6           0       -4.282591    0.766508   -1.159657
      8          1           0       -3.450582    1.322099   -1.583758
      9          1           0       -4.496189    1.178913   -0.177609
     10          1           0       -5.146445    0.951661   -1.788886
     11          6           0       -2.477127   -0.416134    0.976232
     12          8           0       -1.416654    0.079772    1.303886
     13          7           0       -1.501879   -0.751626   -1.192801
     14          1           0       -1.297035   -1.531300   -1.797201
     15          1           0       -1.691187    0.036523   -1.795521
     16         29           0        0.078048   -0.133982   -0.040460
     17          1           0        4.130583   -0.668605   -2.018126
     18          1           0        5.376018   -2.076713   -0.414903
     19          1           0        5.663253   -0.672783    0.605430
     20          6           0        5.467661   -0.994524   -0.410345
     21          6           0        4.222086   -0.331584   -0.987925
     22          1           0        4.501645    1.576981    0.007377
     23          6           0        4.344921    1.189129   -0.995360
     24          1           0        3.469095    1.678994   -1.411979
     25          8           0        3.612618   -0.256783    1.877162
     26          6           0        2.916370   -0.818994   -0.325305
     27          1           0        6.327894   -0.730982   -1.017297
     28          7           0        1.728648   -0.581043   -1.164886
     29          6           0        2.621681   -0.239658    1.038732
     30          8           0        1.523628    0.181740    1.345427
     31          1           0        3.339058    0.095790    2.728599
     32          1           0        5.196525    1.485035   -1.598417
     33          8           0        0.201967   -2.463575    0.794109
     34          8           0       -1.548999    3.886572    1.370311
     35         17           0       -0.018630    2.247606   -0.971591
     36          1           0       -1.301481    4.799882    1.266796
     37          1           0        0.174650   -2.710540    1.714815
     38          1           0        0.194890   -3.280037    0.301474
     39          1           0       -1.085115    3.417828    0.670509
     40          1           0       -3.860542   -1.100625   -2.096710
     41          1           0       -2.661605   -2.132742   -0.165738
     42          8           0       -3.494835   -0.461034    1.780282
     43          1           0       -3.274656   -0.059862    2.625733
     44          1           0        2.988139   -1.890412   -0.160428
     45          1           0        1.861179    0.238908   -1.739690
     46          1           0        1.604180   -1.355810   -1.796616
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542783   0.000000
     3  C    2.557786   1.524797   0.000000
     4  H    2.762327   2.169229   1.086150   0.000000
     5  H    3.481288   2.143759   1.085300   1.754959   0.000000
     6  H    2.903568   2.175493   1.083325   1.759427   1.754511
     7  C    2.555536   1.525571   2.524048   3.473494   2.759777
     8  H    2.785181   2.188423   3.485036   4.328459   3.757509
     9  H    2.891066   2.170551   2.782170   3.783580   3.121057
    10  H    3.483828   2.149599   2.759038   3.754256   2.550402
    11  C    1.511240   2.588996   3.285220   3.615520   4.271717
    12  O    2.393892   3.619643   4.482432   4.794392   5.444863
    13  N    1.473726   2.513093   3.836341   4.010304   4.604211
    14  H    2.042882   2.918857   4.113756   4.073644   4.819590
    15  H    2.056455   2.546986   4.040766   4.415993   4.633662
    16  Cu   2.934774   4.263926   5.473170   5.649882   6.359903
    17  H    7.022706   8.196780   9.491087   9.459552  10.258101
    18  H    8.124186   9.507808  10.596033  10.394567  11.491516
    19  H    8.414440   9.822387  10.954234  10.888710  11.880202
    20  C    8.153007   9.507718  10.683104  10.591213  11.564554
    21  C    6.973204   8.244979   9.508723   9.508633  10.340748
    22  H    7.666594   8.889272  10.191650  10.380180  11.024943
    23  C    7.408986   8.576133   9.929449  10.089162  10.716531
    24  H    6.818247   7.867692   9.278004   9.523840  10.006726
    25  O    6.736010   8.193842   9.216137   9.224448  10.199320
    26  C    5.606955   6.970873   8.149652   8.113600   9.037019
    27  H    9.042104  10.340661  11.567582  11.494815  12.411797
    28  N    4.510360   5.743779   7.022379   7.054998   7.833696
    29  C    5.552829   6.983041   8.074184   8.114337   9.027370
    30  O    4.713733   6.114630   7.175579   7.310496   8.133351
    31  H    6.874114   8.322846   9.272026   9.322623  10.274369
    32  H    8.374311   9.486390  10.872314  11.034190  11.622003
    33  O    3.412868   4.927924   5.644407   5.360212   6.659372
    34  O    5.371690   5.782237   6.768096   7.541514   7.351539
    35  Cl   4.295195   4.984826   6.409181   6.945845   7.034438
    36  H    6.245740   6.594704   7.612953   8.419373   8.136962
    37  H    3.903503   5.410813   5.945730   5.623999   7.002977
    38  H    3.694469   5.109734   5.744249   5.307599   6.715329
    39  H    4.873574   5.373867   6.515457   7.238460   7.123497
    40  H    2.087375   1.087935   2.116467   2.470191   2.415748
    41  H    1.086757   2.151164   2.643744   2.402820   3.632958
    42  O    2.378058   2.923467   3.036169   3.425300   3.993879
    43  H    3.216799   3.841937   3.948584   4.336331   4.864036
    44  H    5.736577   7.155574   8.208648   8.029075   9.126714
    45  H    4.923425   5.989595   7.376955   7.525029   8.106589
    46  H    4.528740   5.695890   6.929786   6.850526   7.700201
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.787487   0.000000
     8  H    3.799058   1.086638   0.000000
     9  H    2.606326   1.086333   1.758138   0.000000
    10  H    3.114782   1.084645   1.747928   1.752339   0.000000
    11  C    3.107346   3.036505   3.243858   2.819953   4.079461
    12  O    4.301308   3.841125   3.744159   3.589773   4.923085
    13  N    4.315857   3.168310   2.872390   3.704523   4.066862
    14  H    4.761524   3.820986   3.581230   4.494766   4.580734
    15  H    4.561255   2.766329   2.189297   3.433764   3.574400
    16  Cu   5.652187   4.591150   4.117423   4.760898   5.615242
    17  H    9.921287   8.577763   7.850200   9.012326   9.420247
    18  H   10.909742  10.095905   9.530321  10.397879  11.035448
    19  H   11.130880  10.203279   9.583010  10.356456  11.190225
    20  C   10.962429   9.936303   9.288633  10.200799  10.878753
    21  C    9.824978   8.576994   7.871437   8.885186   9.489870
    22  H   10.336381   8.898406   8.113851   9.008534   9.833780
    23  C   10.185710   8.639419   7.818808   8.878854   9.527440
    24  H    9.554518   7.809285   6.931004   8.075859   8.654398
    25  O    9.218515   8.520781   8.022445   8.487405   9.571908
    26  C    8.419098   7.418558   6.834183   7.678507   8.383691
    27  H   11.887853  10.716583  10.007728  11.023319  11.622698
    28  N    7.395113   6.160431   5.533699   6.543757   7.071454
    29  C    8.148236   7.315344   6.796243   7.359069   8.352152
    30  O    7.157886   6.350557   5.884157   6.289053   7.409897
    31  H    9.161783   8.582420   8.136306   8.426761   9.651112
    32  H   11.171110   9.516429   8.648654   9.801076  10.358465
    33  O    5.817078   5.861902   5.772927   6.023672   6.851366
    34  O    6.435956   4.858812   4.349605   4.291084   5.615679
    35  Cl   6.576672   4.517785   3.606883   4.671300   5.351815
    36  H    7.299353   5.571606   4.983901   5.040226   6.239370
    37  H    5.970773   6.341880   6.347052   6.365991   7.348584
    38  H    6.042385   6.209450   6.166297   6.489837   7.127885
    39  H    6.325742   4.539037   3.881911   4.167429   5.350234
    40  H    3.038611   2.131286   2.510135   3.046849   2.441348
    41  H    3.034024   3.467149   3.816961   3.785882   4.280489
    42  O    2.448183   3.281868   3.807661   2.743260   4.178814
    43  H    3.243374   4.003498   4.434025   3.299308   4.900575
    44  H    8.502024   7.805203   7.335068   8.089265   8.769305
    45  H    7.774781   6.193602   5.423322   6.613609   7.043950
    46  H    7.424292   6.289994   5.724258   6.801507   7.134103
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215682   0.000000
    13  N    2.401743   2.632856   0.000000
    14  H    3.213743   3.496656   1.007548   0.000000
    15  H    2.916370   3.111842   1.010093   1.616610   0.000000
    16  Cu   2.764451   2.021655   2.050742   2.632392   2.497900
    17  H    7.258908   6.509045   5.693213   5.500190   5.868540
    18  H    8.146451   7.331102   7.047443   6.836509   7.504483
    19  H    8.152861   7.153968   7.387758   7.413184   7.768878
    20  C    8.085591   7.175409   7.017530   6.926226   7.364161
    21  C    6.981726   6.100573   5.743011   5.705693   5.979507
    22  H    7.322188   6.240899   6.550201   6.822214   6.631336
    23  C    7.280410   6.301821   6.163650   6.314693   6.197044
    24  H    6.741711   5.814118   5.537737   5.759373   5.428934
    25  O    6.158088   5.073015   5.985618   6.263388   6.457939
    26  C    5.562922   4.715627   4.503111   4.519584   4.911520
    27  H    9.033365   8.125469   7.831767   7.706381   8.093229
    28  N    4.722300   4.052707   3.235148   3.233816   3.531906
    29  C    5.102243   4.059617   4.716524   5.006715   5.168181
    30  O    4.061993   2.942342   4.058012   4.557055   4.496852
    31  H    6.095971   4.964561   6.287302   6.680094   6.765689
    32  H    8.314336   7.357462   7.073598   7.162689   7.041137
    33  O    3.376792   3.057519   3.127567   3.135447   4.067027
    34  O    4.419276   3.809679   5.299495   6.280920   4.986541
    35  Cl   4.115061   3.439734   3.353260   4.073829   2.892265
    36  H    5.354754   4.721660   6.075279   7.033631   5.676200
    37  H    3.583535   3.238356   3.886171   3.986316   4.832201
    38  H    3.974533   3.858785   3.391865   3.112613   4.353647
    39  H    4.090284   3.413751   4.585844   5.534291   4.228694
    40  H    3.438798   4.350859   2.549929   2.616630   2.467776
    41  H    2.069993   2.933414   2.075406   2.210307   2.881600
    42  O    1.297784   2.199605   3.591036   4.332918   4.035725
    43  H    1.866504   2.284503   4.266437   5.063444   4.697250
    44  H    5.773614   5.042622   4.745828   4.601163   5.318148
    45  H    5.160059   4.475809   3.548296   3.620948   3.558564
    46  H    5.022822   4.560641   3.221371   2.906518   3.577434
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.540927   0.000000
    18  H    5.655343   2.470668   0.000000
    19  H    5.648185   3.038444   1.759148   0.000000
    20  C    5.470400   2.116356   1.086072   1.083315   0.000000
    21  C    4.255559   1.087782   2.169191   2.175352   1.524646
    22  H    4.743194   3.046802   3.780520   2.601623   2.778546
    23  C    4.568223   2.131470   3.473588   2.786977   2.524109
    24  H    4.082541   2.513205   4.328493   3.796726   3.485002
    25  O    4.023125   3.951095   3.416912   2.448564   3.036138
    26  C    2.933675   2.088678   2.764011   2.903965   2.558736
    27  H    6.353834   2.415311   1.754976   1.754531   1.085287
    28  N    2.046625   2.550486   4.012831   4.315501   3.836733
    29  C    2.765121   3.435864   3.615827   3.102662   3.281654
    30  O    2.027329   4.339677   4.800030   4.291189   4.474565
    31  H    4.284236   4.872598   4.330194   3.240437   3.946226
    32  H    5.589924   2.439376   3.757522   3.119448   2.762833
    33  O    2.477673   5.154087   5.327493   5.750494   5.597889
    34  O    4.560967   8.030492   9.311478   8.566759   8.730943
    35  Cl   2.558968   5.178368   6.936273   6.580233   6.397328
    36  H    5.287252   8.378686   9.731632   8.882285   9.066931
    37  H    3.119130   5.809798   5.656118   5.958855   5.956255
    38  H    3.166739   5.262109   5.367054   6.065736   5.790713
    39  H    3.804442   7.150608   8.550693   7.891629   7.973454
    40  H    4.546982   8.003180   9.439029   9.908949   9.480002
    41  H    3.393588   7.190887   8.041680   8.487016   8.212207
    42  O    4.023376   8.521618   9.280156   9.235566   9.241741
    43  H    4.284240   8.762053   9.388681   9.183873   9.301585
    44  H    3.401186   2.499806   2.408617   3.037333   2.648226
    45  H    2.491181   2.459939   4.412625   4.559225   4.036735
    46  H    2.627932   2.627552   4.081127   4.765755   4.120529
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170576   0.000000
    23  C    1.525684   1.086496   0.000000
    24  H    2.188434   1.758163   1.086559   0.000000
    25  O    2.930148   2.765710   3.298228   3.819199   0.000000
    26  C    1.543220   2.892139   2.553878   2.779624   2.377331
    27  H    2.143551   3.116382   2.760342   3.759853   3.996935
    28  N    2.512126   3.704157   3.163405   2.863211   3.592846
    29  C    2.584006   2.810362   3.024652   3.225728   1.298157
    30  O    3.604124   3.550445   3.801817   3.691870   2.199755
    31  H    3.843818   3.309167   4.009367   4.434843   0.961295
    32  H    2.149963   1.752109   1.084651   1.748254   4.197897
    33  O    4.886961   5.952501   5.805904   5.718552   4.204221
    34  O    7.527253   6.618315   6.900065   6.147830   6.638266
    35  Cl   4.963483   4.673436   4.490158   3.561108   5.251031
    36  H    7.869276   6.756441   7.073666   6.298744   7.077483
    37  H    5.417192   6.326220   6.320097   6.316504   4.226926
    38  H    5.155019   6.498096   6.235220   6.184523   4.827393
    39  H    6.706331   5.919489   6.101435   5.301050   6.085020
    40  H    8.194491   9.029004   8.589852   7.868844   8.505988
    41  H    7.162776   8.068715   7.798366   7.325840   6.859923
    42  O    8.199426   8.440401   8.478738   7.954028   7.111047
    43  H    8.326674   8.366953   8.528203   8.050150   6.930633
    44  H    2.153443   3.787040   3.467209   3.812920   2.685236
    45  H    2.542537   3.437257   2.761507   2.183262   4.049057
    46  H    2.925141   4.500106   3.824969   3.582721   4.328779
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.482111   0.000000
    28  N    1.473839   4.604056   0.000000
    29  C    1.510983   4.266694   2.402079   0.000000
    30  O    2.394273   5.431069   2.631642   1.215467   0.000000
    31  H    3.215871   4.862966   4.267406   1.866228   2.283931
    32  H    3.482596   2.555079   4.059901   4.069268   4.884155
    33  O    3.365370   6.618917   3.116464   3.295552   3.008061
    34  O    6.704998   9.437581   6.093421   5.876248   4.813257
    35  Cl   4.293711   7.010881   3.330405   4.147183   3.466257
    36  H    7.203945   9.696129   6.636950   6.390632   5.414301
    37  H    3.906029   7.017514   3.904145   3.542641   3.212704
    38  H    3.722369   6.771305   3.433248   3.959390   3.852178
    39  H    5.912207   8.661064   5.222729   5.220453   4.211095
    40  H    7.010258  10.252121   5.690105   7.251998   6.517825
    41  H    5.732818   9.137899   4.762394   5.740003   5.015638
    42  O    6.757601  10.216914   5.997765   6.165279   5.078112
    43  H    6.900269  10.292281   6.298688   6.108821   4.972030
    44  H    1.086403   3.637646   2.075982   2.072985   2.950628
    45  H    2.057443   4.627536   1.010091   2.920106   3.104055
    46  H    2.043225   4.828170   1.007393   3.212523   3.498997
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.909506   0.000000
    33  O    4.487086   6.801567   0.000000
    34  O    6.333095   7.751311   6.612281   0.000000
    35  Cl   5.440202   5.307755   5.036030   3.242336   0.000000
    36  H    6.767567   7.837202   7.432469   0.951900   3.629076
    37  H    4.349336   7.334820   0.953644   6.827264   5.642460
    38  H    5.212767   7.164624   0.953598   7.452775   5.676366
    39  H    5.902964   6.952892   6.021857   0.961578   2.281075
    40  H    8.749243   9.432093   5.168988   6.498892   5.218891
    41  H    7.025063   8.768757   3.038223   6.311061   5.179013
    42  O    6.921810   9.525887   4.318454   4.780798   5.195530
    43  H    6.616346   9.591197   4.606473   4.486460   5.372789
    44  H    3.523439   4.282338   3.000402   7.503488   5.178981
    45  H    4.708526   3.563330   4.059131   5.882761   2.856314
    46  H    5.059103   4.584171   3.147253   6.888726   4.037176
                   36         37         38         39         40
    36  H    0.000000
    37  H    7.667210   0.000000
    38  H    8.273818   1.523900   0.000000
    39  H    1.520673   6.343065   6.829055   0.000000
    40  H    7.257957   5.779474   5.191113   5.981380   0.000000
    41  H    7.208562   3.451764   3.113541   5.830391   2.496271
    42  O    5.722910   4.304611   4.873163   4.699353   3.946376
    43  H    5.418232   4.444500   5.273468   4.550969   4.871131
    44  H    8.074518   3.479205   3.153831   6.742349   7.160822
    45  H    6.312199   4.845331   4.396117   4.959359   5.887266
    46  H    7.464577   4.026040   3.176590   6.008880   5.478901
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.697382   0.000000
    43  H    3.530577   0.961356   0.000000
    44  H    5.654941   6.916532   7.094802   0.000000
    45  H    5.343934   6.447248   6.747072   2.880644   0.000000
    46  H    4.632527   6.292438   6.711162   2.208676   1.616297
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.98D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.684175   -1.078470   -0.364511
      2          6           0       -4.011911   -0.751704   -1.079018
      3          6           0       -5.202239   -1.507152   -0.498135
      4          1           0       -5.005082   -2.574083   -0.448067
      5          1           0       -6.067206   -1.358461   -1.136569
      6          1           0       -5.456112   -1.159559    0.496008
      7          6           0       -4.283299    0.747062   -1.165133
      8          1           0       -3.451693    1.300433   -1.592912
      9          1           0       -4.497511    1.166129   -0.186043
     10          1           0       -5.147168    0.927023   -1.795846
     11          6           0       -2.477277   -0.418968    0.979400
     12          8           0       -1.417336    0.080184    1.303829
     13          7           0       -1.501197   -0.768729   -1.187003
     14          1           0       -1.295497   -1.552423   -1.785888
     15          1           0       -1.691076    0.015013   -1.795265
     16         29           0        0.077886   -0.141601   -0.038636
     17          1           0        4.131387   -0.686342   -2.011556
     18          1           0        5.377714   -2.082069   -0.398232
     19          1           0        5.663423   -0.670777    0.612327
     20          6           0        5.468370   -0.999791   -0.401219
     21          6           0        4.222332   -0.342043   -0.983715
     22          1           0        4.499911    1.573690   -0.001717
     23          6           0        4.343785    1.178692   -1.001755
     24          1           0        3.467614    1.664833   -1.421996
     25          8           0        3.612101   -0.247765    1.880634
     26          6           0        2.916900   -0.825999   -0.318012
     27          1           0        6.328511   -0.739715   -1.009796
     28          7           0        1.729166   -0.595007   -1.159517
     29          6           0        2.621352   -0.237408    1.041871
     30          8           0        1.522841    0.185122    1.345352
     31          1           0        3.338014    0.110502    2.729521
     32          1           0        5.195265    1.471152   -1.606665
     33          8           0        0.203724   -2.465188    0.812233
     34          8           0       -1.553164    3.887233    1.343602
     35         17           0       -0.020735    2.233329   -0.986420
     36          1           0       -1.306453    4.800022    1.233763
     37          1           0        0.176408   -2.705733    1.734636
     38          1           0        0.197511   -3.285080    0.325317
     39          1           0       -1.088683    3.414031    0.647205
     40          1           0       -3.859322   -1.126191   -2.089007
     41          1           0       -2.659915   -2.143687   -0.150581
     42          8           0       -3.495139   -0.459174    1.783504
     43          1           0       -3.275532   -0.051899    2.626181
     44          1           0        2.989605   -1.896171   -0.145630
     45          1           0        1.861090    0.221025   -1.740009
     46          1           0        1.605557   -1.374286   -1.785844
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4437496      0.1540160      0.1408426
 Leave Link  202 at Wed Jun 30 17:05:14 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2595.6965618450 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3251
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.53D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     205
 GePol: Fraction of low-weight points (<1% of avg)   =       6.31%
 GePol: Cavity surface area                          =    427.906 Ang**2
 GePol: Cavity volume                                =    461.795 Ang**3
 Leave Link  301 at Wed Jun 30 17:05:14 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.45D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   662   662   662   662   662 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Wed Jun 30 17:05:15 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jun 30 17:05:16 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27629.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.003242    0.000165   -0.000328 Ang=   0.37 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73904217595    
 Leave Link  401 at Wed Jun 30 17:05:24 2021, MaxMem=  4294967296 cpu:       131.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    31707003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   3244.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.09D-15 for   2709    207.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   3244.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.62D-09 for   2586   2431.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    382.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.28D-15 for   2768   1637.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    453.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.83D-16 for   3246   1766.
 E= -3057.95801135352    
 DIIS: error= 6.79D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.95801135352     IErMin= 1 ErrMin= 6.79D-04
 ErrMax= 6.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-03 BMatP= 2.81D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.79D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 RMSDP=6.09D-04 MaxDP=1.77D-01              OVMax= 4.58D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.32D-04    CP:  9.83D-01
 E= -3057.95901347284     Delta-E=       -0.001002119324 Rises=F Damp=F
 DIIS: error= 9.63D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.95901347284     IErMin= 2 ErrMin= 9.63D-05
 ErrMax= 9.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-05 BMatP= 2.81D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D+00 0.110D+01
 Coeff:     -0.104D+00 0.110D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.54D-05 MaxDP=9.81D-03 DE=-1.00D-03 OVMax= 9.19D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.81D-05    CP:  9.82D-01  1.05D+00
 E= -3057.95904216530     Delta-E=       -0.000028692452 Rises=F Damp=F
 DIIS: error= 9.22D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.95904216530     IErMin= 3 ErrMin= 9.22D-05
 ErrMax= 9.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 6.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.541D-01 0.447D+00 0.607D+00
 Coeff:     -0.541D-01 0.447D+00 0.607D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=2.37D-03 DE=-2.87D-05 OVMax= 4.26D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  9.82D-01  1.05D+00  9.60D-01
 E= -3057.95904628983     Delta-E=       -0.000004124530 Rises=F Damp=F
 DIIS: error= 2.64D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.95904628983     IErMin= 4 ErrMin= 2.64D-05
 ErrMax= 2.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 2.34D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-02-0.304D-01 0.240D+00 0.793D+00
 Coeff:     -0.198D-02-0.304D-01 0.240D+00 0.793D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.05D-06 MaxDP=8.05D-04 DE=-4.12D-06 OVMax= 2.21D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.31D-06    CP:  9.82D-01  1.05D+00  1.05D+00  9.56D-01
 E= -3057.95904689108     Delta-E=       -0.000000601250 Rises=F Damp=F
 DIIS: error= 1.49D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.95904689108     IErMin= 5 ErrMin= 1.49D-05
 ErrMax= 1.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-07 BMatP= 2.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-02-0.428D-01 0.928D-01 0.419D+00 0.529D+00
 Coeff:      0.205D-02-0.428D-01 0.928D-01 0.419D+00 0.529D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=6.75D-05 DE=-6.01D-07 OVMax= 8.38D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.33D-07    CP:  9.82D-01  1.05D+00  1.06D+00  9.56D-01  9.72D-01
 E= -3057.95904698785     Delta-E=       -0.000000096771 Rises=F Damp=F
 DIIS: error= 1.43D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.95904698785     IErMin= 6 ErrMin= 1.43D-05
 ErrMax= 1.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-08 BMatP= 4.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.900D-03-0.998D-02-0.294D-02 0.283D-01 0.166D+00 0.818D+00
 Coeff:      0.900D-03-0.998D-02-0.294D-02 0.283D-01 0.166D+00 0.818D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.86D-07 MaxDP=1.44D-04 DE=-9.68D-08 OVMax= 1.06D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.63D-07    CP:  9.82D-01  1.05D+00  1.07D+00  9.62D-01  1.04D+00
                    CP:  1.24D+00
 E= -3057.95904703263     Delta-E=       -0.000000044785 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.95904703263     IErMin= 7 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 4.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-04 0.433D-02-0.191D-01-0.704D-01-0.376D-01 0.341D+00
 Coeff-Com:  0.782D+00
 Coeff:     -0.321D-04 0.433D-02-0.191D-01-0.704D-01-0.376D-01 0.341D+00
 Coeff:      0.782D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.28D-07 MaxDP=8.69D-05 DE=-4.48D-08 OVMax= 1.05D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.74D-07    CP:  9.82D-01  1.05D+00  1.07D+00  9.60D-01  1.10D+00
                    CP:  1.33D+00  1.32D+00
 E= -3057.95904707057     Delta-E=       -0.000000037935 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.95904707057     IErMin= 8 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 3.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.725D-03 0.102D-01-0.686D-02-0.552D-01-0.148D+00-0.498D+00
 Coeff-Com:  0.387D+00 0.131D+01
 Coeff:     -0.725D-03 0.102D-01-0.686D-02-0.552D-01-0.148D+00-0.498D+00
 Coeff:      0.387D+00 0.131D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.59D-07 MaxDP=7.04D-05 DE=-3.79D-08 OVMax= 2.10D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.62D-07    CP:  9.82D-01  1.05D+00  1.07D+00  9.62D-01  1.16D+00
                    CP:  1.50D+00  1.85D+00  2.23D+00
 E= -3057.95904713536     Delta-E=       -0.000000064791 Rises=F Damp=F
 DIIS: error= 9.18D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.95904713536     IErMin= 9 ErrMin= 9.18D-06
 ErrMax= 9.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 2.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-03-0.192D-02 0.206D-01 0.655D-01-0.339D-02-0.570D+00
 Coeff-Com: -0.796D+00 0.369D+00 0.192D+01
 Coeff:     -0.200D-03-0.192D-02 0.206D-01 0.655D-01-0.339D-02-0.570D+00
 Coeff:     -0.796D+00 0.369D+00 0.192D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=1.13D-04 DE=-6.48D-08 OVMax= 3.96D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.44D-07    CP:  9.82D-01  1.05D+00  1.07D+00  9.68D-01  1.20D+00
                    CP:  1.68D+00  2.91D+00  3.00D+00  2.76D+00
 E= -3057.95904721935     Delta-E=       -0.000000083992 Rises=F Damp=F
 DIIS: error= 4.21D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.95904721935     IErMin=10 ErrMin= 4.21D-06
 ErrMax= 4.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-09 BMatP= 1.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-03-0.866D-02 0.155D-01 0.732D-01 0.106D+00 0.744D-01
 Coeff-Com: -0.701D+00-0.727D+00 0.944D+00 0.122D+01
 Coeff:      0.438D-03-0.866D-02 0.155D-01 0.732D-01 0.106D+00 0.744D-01
 Coeff:     -0.701D+00-0.727D+00 0.944D+00 0.122D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=9.36D-05 DE=-8.40D-08 OVMax= 3.27D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.79D-07    CP:  9.82D-01  1.05D+00  1.07D+00  9.71D-01  1.24D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
 E= -3057.95904725063     Delta-E=       -0.000000031278 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.95904725063     IErMin=11 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-10 BMatP= 5.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-03-0.142D-02-0.842D-05 0.415D-02 0.216D-01 0.101D+00
 Coeff-Com: -0.140D-01-0.196D+00-0.116D+00 0.246D+00 0.954D+00
 Coeff:      0.117D-03-0.142D-02-0.842D-05 0.415D-02 0.216D-01 0.101D+00
 Coeff:     -0.140D-01-0.196D+00-0.116D+00 0.246D+00 0.954D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.26D-07 MaxDP=2.86D-05 DE=-3.13D-08 OVMax= 4.92D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.96D-08    CP:  9.82D-01  1.05D+00  1.07D+00  9.74D-01  1.26D+00
                    CP:  1.81D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.19D+00
 E= -3057.95904725306     Delta-E=       -0.000000002430 Rises=F Damp=F
 DIIS: error= 1.83D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.95904725306     IErMin=12 ErrMin= 1.83D-06
 ErrMax= 1.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-10 BMatP= 8.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.554D-04 0.145D-02-0.359D-02-0.151D-01-0.154D-01 0.226D-01
 Coeff-Com:  0.153D+00 0.899D-01-0.259D+00-0.185D+00 0.369D+00 0.842D+00
 Coeff:     -0.554D-04 0.145D-02-0.359D-02-0.151D-01-0.154D-01 0.226D-01
 Coeff:      0.153D+00 0.899D-01-0.259D+00-0.185D+00 0.369D+00 0.842D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.05D-05 DE=-2.43D-09 OVMax= 2.05D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.42D-08    CP:  9.82D-01  1.05D+00  1.07D+00  9.76D-01  1.26D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.29D+00  1.28D+00
 E= -3057.95904725394     Delta-E=       -0.000000000882 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.95904725394     IErMin=13 ErrMin= 1.65D-06
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 5.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-04 0.288D-03 0.888D-03 0.221D-02-0.541D-02-0.528D-01
 Coeff-Com: -0.367D-01 0.668D-01 0.122D+00-0.571D-01-0.546D+00-0.256D+00
 Coeff-Com:  0.176D+01
 Coeff:     -0.404D-04 0.288D-03 0.888D-03 0.221D-02-0.541D-02-0.528D-01
 Coeff:     -0.367D-01 0.668D-01 0.122D+00-0.571D-01-0.546D+00-0.256D+00
 Coeff:      0.176D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.27D-05 DE=-8.82D-10 OVMax= 3.15D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.15D-08    CP:  9.82D-01  1.05D+00  1.07D+00  9.76D-01  1.27D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  2.60D+00
                    CP:  1.39D+00  1.79D+00  1.90D+00
 E= -3057.95904725542     Delta-E=       -0.000000001480 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.95904725542     IErMin=14 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 3.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.585D-04-0.185D-02 0.525D-02 0.214D-01 0.190D-01-0.521D-01
 Coeff-Com: -0.223D+00-0.894D-01 0.393D+00 0.229D+00-0.745D+00-0.125D+01
 Coeff-Com:  0.787D+00 0.190D+01
 Coeff:      0.585D-04-0.185D-02 0.525D-02 0.214D-01 0.190D-01-0.521D-01
 Coeff:     -0.223D+00-0.894D-01 0.393D+00 0.229D+00-0.745D+00-0.125D+01
 Coeff:      0.787D+00 0.190D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.54D-07 MaxDP=2.56D-05 DE=-1.48D-09 OVMax= 6.27D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.05D-08    CP:  9.82D-01  1.05D+00  1.07D+00  9.79D-01  1.28D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  1.60D+00  2.85D+00  3.00D+00  2.76D+00
 E= -3057.95904725774     Delta-E=       -0.000000002316 Rises=F Damp=F
 DIIS: error= 8.51D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.95904725774     IErMin=15 ErrMin= 8.51D-07
 ErrMax= 8.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 3.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.856D-04-0.175D-02 0.334D-02 0.147D-01 0.205D-01 0.118D-01
 Coeff-Com: -0.140D+00-0.136D+00 0.187D+00 0.242D+00-0.549D-01-0.744D+00
 Coeff-Com: -0.112D+01 0.152D+01 0.119D+01
 Coeff:      0.856D-04-0.175D-02 0.334D-02 0.147D-01 0.205D-01 0.118D-01
 Coeff:     -0.140D+00-0.136D+00 0.187D+00 0.242D+00-0.549D-01-0.744D+00
 Coeff:     -0.112D+01 0.152D+01 0.119D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.82D-07 MaxDP=2.79D-05 DE=-2.32D-09 OVMax= 6.98D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  9.82D-01  1.05D+00  1.07D+00  9.80D-01  1.29D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  2.92D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
 E= -3057.95904725875     Delta-E=       -0.000000001014 Rises=F Damp=F
 DIIS: error= 2.55D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.95904725875     IErMin=16 ErrMin= 2.55D-07
 ErrMax= 2.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 1.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-05 0.254D-03-0.105D-02-0.415D-02-0.185D-02 0.209D-01
 Coeff-Com:  0.460D-01 0.541D-03-0.958D-01-0.247D-01 0.246D+00 0.269D+00
 Coeff-Com: -0.505D+00-0.340D+00 0.255D+00 0.114D+01
 Coeff:     -0.120D-05 0.254D-03-0.105D-02-0.415D-02-0.185D-02 0.209D-01
 Coeff:      0.460D-01 0.541D-03-0.958D-01-0.247D-01 0.246D+00 0.269D+00
 Coeff:     -0.505D+00-0.340D+00 0.255D+00 0.114D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=1.14D-05 DE=-1.01D-09 OVMax= 2.66D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.37D-08    CP:  9.82D-01  1.05D+00  1.07D+00  9.81D-01  1.30D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  2.99D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00
 E= -3057.95904725893     Delta-E=       -0.000000000181 Rises=F Damp=F
 DIIS: error= 5.14D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.95904725893     IErMin=17 ErrMin= 5.14D-08
 ErrMax= 5.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 2.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-04 0.322D-03-0.828D-03-0.340D-02-0.332D-02 0.587D-02
 Coeff-Com:  0.338D-01 0.178D-01-0.570D-01-0.398D-01 0.905D-01 0.189D+00
 Coeff-Com: -0.225D-01-0.320D+00-0.673D-01 0.389D+00 0.788D+00
 Coeff:     -0.118D-04 0.322D-03-0.828D-03-0.340D-02-0.332D-02 0.587D-02
 Coeff:      0.338D-01 0.178D-01-0.570D-01-0.398D-01 0.905D-01 0.189D+00
 Coeff:     -0.225D-01-0.320D+00-0.673D-01 0.389D+00 0.788D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=2.17D-06 DE=-1.81D-10 OVMax= 3.68D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.42D-09    CP:  9.82D-01  1.05D+00  1.07D+00  9.81D-01  1.30D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00  1.21D+00
 E= -3057.95904725906     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 4.37D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.95904725906     IErMin=18 ErrMin= 4.37D-08
 ErrMax= 4.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-13 BMatP= 3.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.704D-06-0.209D-04 0.114D-03 0.482D-03 0.114D-03-0.311D-02
 Coeff-Com: -0.589D-02 0.988D-03 0.129D-01 0.192D-02-0.367D-01-0.366D-01
 Coeff-Com:  0.876D-01 0.395D-01-0.479D-01-0.178D+00 0.495D-01 0.112D+01
 Coeff:     -0.704D-06-0.209D-04 0.114D-03 0.482D-03 0.114D-03-0.311D-02
 Coeff:     -0.589D-02 0.988D-03 0.129D-01 0.192D-02-0.367D-01-0.366D-01
 Coeff:      0.876D-01 0.395D-01-0.479D-01-0.178D+00 0.495D-01 0.112D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.83D-09 MaxDP=1.11D-06 DE=-1.30D-10 OVMax= 8.43D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.51D-09    CP:  9.82D-01  1.05D+00  1.07D+00  9.81D-01  1.30D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00  1.29D+00  1.43D+00
 E= -3057.95904725904     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 3.84D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3057.95904725906     IErMin=19 ErrMin= 3.84D-08
 ErrMax= 3.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-13 BMatP= 7.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-05-0.623D-04 0.178D-03 0.723D-03 0.624D-03-0.182D-02
 Coeff-Com: -0.752D-02-0.282D-02 0.133D-01 0.747D-02-0.256D-01-0.425D-01
 Coeff-Com:  0.273D-01 0.664D-01-0.132D-02-0.116D+00-0.126D+00 0.302D+00
 Coeff-Com:  0.906D+00
 Coeff:      0.190D-05-0.623D-04 0.178D-03 0.723D-03 0.624D-03-0.182D-02
 Coeff:     -0.752D-02-0.282D-02 0.133D-01 0.747D-02-0.256D-01-0.425D-01
 Coeff:      0.273D-01 0.664D-01-0.132D-02-0.116D+00-0.126D+00 0.302D+00
 Coeff:      0.906D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.16D-09 MaxDP=6.27D-07 DE= 2.00D-11 OVMax= 5.87D-07

 Error on total polarization charges =  0.01601
 SCF Done:  E(UBHandHLYP) =  -3057.95904726     A.U. after   19 cycles
            NFock= 19  Conv=0.22D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053133207045D+03 PE=-1.242723799629D+04 EE= 3.720449180137D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Wed Jun 30 17:18:21 2021, MaxMem=  4294967296 cpu:     12275.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11042729D+03


 **** Warning!!: The largest beta MO coefficient is  0.11280004D+03

 Leave Link  801 at Wed Jun 30 17:18:22 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Wed Jun 30 17:18:26 2021, MaxMem=  4294967296 cpu:        69.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jun 30 17:18:27 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     279
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jun 30 17:39:20 2021, MaxMem=  4294967296 cpu:     19936.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.15D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.35D+01 6.11D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.37D-01 8.47D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.09D-03 3.02D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.09D-05 3.74D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.94D-07 5.31D-05.
    120 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.97D-09 3.45D-06.
     42 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.43D-11 3.22D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.26D-13 2.59D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 7.60D-15 4.80D-09.
      1 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 5.62D-16 1.38D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.38D-14
 Solved reduced A of dimension   997 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      236.16 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jun 30 19:58:19 2021, MaxMem=  4294967296 cpu:    132497.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     279
 Leave Link  701 at Wed Jun 30 19:58:48 2021, MaxMem=  4294967296 cpu:       454.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jun 30 19:58:48 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jun 30 20:12:08 2021, MaxMem=  4294967296 cpu:     12719.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.02648840D+00-6.40709788D+00-2.03822414D-01
 Polarizability= 2.64914220D+02 4.51462277D-01 2.20842540D+02
                -7.99014189D-01 1.65175106D+00 2.22728381D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000005892    0.000013648   -0.000007930
      2        6          -0.000002780    0.000005223    0.000000043
      3        6           0.000003540   -0.000007431    0.000005483
      4        1           0.000000344   -0.000003622    0.000005375
      5        1           0.000000946   -0.000005630    0.000002143
      6        1           0.000000629   -0.000003554    0.000000407
      7        6           0.000031482    0.000005155    0.000008344
      8        1           0.000012315   -0.000025245    0.000014249
      9        1          -0.000009583   -0.000002977   -0.000002323
     10        1          -0.000004594   -0.000006050    0.000001871
     11        6          -0.000038103   -0.000043757   -0.000028268
     12        8          -0.000001137   -0.000014581    0.000006004
     13        7          -0.000000690    0.000010140    0.000000962
     14        1          -0.000015814    0.000009484    0.000003086
     15        1          -0.000006639    0.000010228   -0.000001227
     16       29          -0.000003411    0.000015269   -0.000003941
     17        1           0.000000767    0.000001527    0.000004938
     18        1          -0.000000184    0.000005500   -0.000001232
     19        1           0.000001106    0.000004868    0.000001150
     20        6          -0.000000556    0.000004234    0.000000140
     21        6          -0.000000006    0.000000216   -0.000006244
     22        1          -0.000002421    0.000007329    0.000002207
     23        6           0.000002750    0.000000516   -0.000002492
     24        1           0.000009416    0.000019721   -0.000008759
     25        8           0.000003452   -0.000004400   -0.000007259
     26        6           0.000003714    0.000002192   -0.000001164
     27        1           0.000001082    0.000007157   -0.000002026
     28        7           0.000008833   -0.000001909   -0.000009092
     29        6          -0.000015561    0.000022294    0.000005120
     30        8           0.000008520   -0.000003098    0.000009872
     31        1          -0.000000058    0.000000900   -0.000003716
     32        1          -0.000003666    0.000004661    0.000001520
     33        8           0.000004096   -0.000034940    0.000014089
     34        8          -0.000006844   -0.000000555   -0.000001126
     35       17          -0.000000225    0.000006979    0.000010328
     36        1          -0.000004186   -0.000001871    0.000000849
     37        1           0.000000655    0.000000492   -0.000000514
     38        1           0.000005476   -0.000005026   -0.000006872
     39        1          -0.000000794   -0.000002212   -0.000000330
     40        1          -0.000003504   -0.000003021    0.000013388
     41        1          -0.000000988    0.000000721   -0.000005514
     42        8           0.000003780    0.000000498   -0.000004388
     43        1           0.000001010   -0.000005580   -0.000002576
     44        1           0.000004964    0.000014895    0.000000263
     45        1           0.000000796   -0.000007227   -0.000004706
     46        1           0.000006178    0.000008837   -0.000000132
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000043757 RMS     0.000009573
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jun 30 20:12:08 2021, MaxMem=  4294967296 cpu:         8.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000054221 RMS     0.000011451
 Search for a local minimum.
 Step number   2 out of a maximum of  276
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11451D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.46D-06 DEPred=-4.84D-06 R= 9.21D-01
 TightC=F SS=  1.41D+00  RLast= 9.79D-02 DXNew= 5.0454D-01 2.9373D-01
 Trust test= 9.21D-01 RLast= 9.79D-02 DXMaxT set to 3.00D-01
 ITU=  1  0
     Eigenvalues ---    0.00021   0.00036   0.00045   0.00065   0.00067
     Eigenvalues ---    0.00128   0.00130   0.00197   0.00201   0.00253
     Eigenvalues ---    0.00286   0.00298   0.00411   0.00552   0.00664
     Eigenvalues ---    0.00705   0.00755   0.00964   0.01012   0.01144
     Eigenvalues ---    0.01214   0.01244   0.01276   0.01593   0.01640
     Eigenvalues ---    0.01853   0.01990   0.02017   0.02024   0.02222
     Eigenvalues ---    0.02770   0.02852   0.03106   0.03222   0.03350
     Eigenvalues ---    0.03812   0.03831   0.03943   0.03960   0.04085
     Eigenvalues ---    0.04253   0.04326   0.04544   0.04577   0.04602
     Eigenvalues ---    0.04722   0.04727   0.04769   0.04786   0.04863
     Eigenvalues ---    0.04871   0.04922   0.04939   0.05040   0.05049
     Eigenvalues ---    0.05163   0.05265   0.05643   0.05781   0.06014
     Eigenvalues ---    0.06429   0.07289   0.07448   0.08373   0.10711
     Eigenvalues ---    0.11395   0.11899   0.12620   0.12672   0.12965
     Eigenvalues ---    0.13011   0.13554   0.13619   0.14203   0.14476
     Eigenvalues ---    0.14747   0.15127   0.15147   0.15629   0.15742
     Eigenvalues ---    0.15971   0.16061   0.17362   0.17546   0.18490
     Eigenvalues ---    0.19056   0.19444   0.19510   0.21054   0.21228
     Eigenvalues ---    0.24292   0.24414   0.27358   0.27677   0.30365
     Eigenvalues ---    0.30566   0.31168   0.31353   0.31609   0.31694
     Eigenvalues ---    0.34160   0.34226   0.34915   0.34956   0.34995
     Eigenvalues ---    0.35024   0.35185   0.35186   0.35293   0.35295
     Eigenvalues ---    0.35526   0.35558   0.36076   0.36098   0.36191
     Eigenvalues ---    0.36210   0.37074   0.37187   0.46751   0.46815
     Eigenvalues ---    0.47834   0.47869   0.49559   0.50090   0.54007
     Eigenvalues ---    0.54898   0.54966   0.57426   0.57699   0.58095
     Eigenvalues ---    0.80954   0.81228
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-1.59612039D-07.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  4.46D-06 SmlDif=  1.00D-05
 RMS Error=  0.6784107239D-04 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.95082    0.04918
 Iteration  1 RMS(Cart)=  0.00588197 RMS(Int)=  0.00001078
 Iteration  2 RMS(Cart)=  0.00002182 RMS(Int)=  0.00000018
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000018
 ITry= 1 IFail=0 DXMaxC= 4.69D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91544  -0.00005   0.00002  -0.00004  -0.00002   2.91542
    R2        2.85583  -0.00005  -0.00001  -0.00011  -0.00011   2.85572
    R3        2.78494   0.00000   0.00001   0.00002   0.00003   2.78497
    R4        2.05367   0.00000  -0.00001  -0.00002  -0.00003   2.05365
    R5        2.88145   0.00001  -0.00001   0.00000   0.00000   2.88144
    R6        2.88291  -0.00002   0.00001  -0.00004  -0.00003   2.88288
    R7        2.05590  -0.00001   0.00000  -0.00003  -0.00003   2.05587
    R8        2.05253   0.00000   0.00000   0.00000   0.00000   2.05252
    R9        2.05092   0.00000   0.00000   0.00000   0.00000   2.05092
   R10        2.04719   0.00000   0.00000  -0.00002  -0.00001   2.04717
   R11        2.05345  -0.00001   0.00000  -0.00003  -0.00003   2.05342
   R12        2.05287   0.00000   0.00000   0.00001   0.00002   2.05289
   R13        2.04968   0.00000   0.00000   0.00000   0.00000   2.04969
   R14        2.29731   0.00001   0.00000   0.00002   0.00001   2.29732
   R15        2.45246  -0.00001   0.00001  -0.00001  -0.00001   2.45245
   R16        3.82037   0.00001   0.00004   0.00014   0.00017   3.82055
   R17        1.90399  -0.00001   0.00000  -0.00002  -0.00002   1.90397
   R18        1.90880   0.00001   0.00000   0.00001   0.00001   1.90881
   R19        3.87534   0.00002  -0.00009  -0.00005  -0.00014   3.87520
   R20        3.86756   0.00003   0.00001   0.00041   0.00042   3.86798
   R21        3.83110   0.00001  -0.00010  -0.00026  -0.00036   3.83074
   R22        4.68212   0.00004  -0.00048   0.00106   0.00058   4.68271
   R23        4.83575   0.00001   0.00032   0.00043   0.00075   4.83650
   R24        2.05561   0.00000   0.00000  -0.00001   0.00000   2.05561
   R25        2.05238   0.00000   0.00000   0.00000   0.00000   2.05238
   R26        2.04717   0.00000   0.00000   0.00000   0.00000   2.04717
   R27        2.88116   0.00000   0.00000   0.00006   0.00005   2.88122
   R28        2.05090   0.00000   0.00000   0.00000   0.00000   2.05089
   R29        2.88313   0.00001   0.00000   0.00002   0.00002   2.88314
   R30        2.91626   0.00001   0.00001  -0.00006  -0.00005   2.91622
   R31        2.05318   0.00000   0.00000   0.00000   0.00000   2.05318
   R32        2.05330   0.00000   0.00000   0.00001   0.00001   2.05331
   R33        2.04969   0.00000   0.00000   0.00000   0.00000   2.04970
   R34        2.45316   0.00000   0.00000  -0.00004  -0.00004   2.45312
   R35        1.81658   0.00000   0.00000  -0.00001  -0.00001   1.81658
   R36        2.78515   0.00001   0.00000  -0.00003  -0.00002   2.78513
   R37        2.85534   0.00000   0.00000   0.00002   0.00002   2.85537
   R38        2.05300  -0.00001   0.00000   0.00002   0.00002   2.05302
   R39        1.90880  -0.00001   0.00000  -0.00001  -0.00001   1.90878
   R40        1.90370  -0.00001   0.00000  -0.00001  -0.00001   1.90369
   R41        2.29690  -0.00001   0.00000   0.00000   0.00001   2.29691
   R42        1.80213   0.00000   0.00000  -0.00001  -0.00001   1.80212
   R43        1.80204   0.00001   0.00000   0.00000   0.00000   1.80204
   R44        1.79883   0.00000   0.00000   0.00000   0.00000   1.79883
   R45        1.81712   0.00000   0.00000   0.00002   0.00002   1.81714
   R46        4.31061  -0.00001   0.00004  -0.00139  -0.00135   4.30926
   R47        1.81670   0.00000   0.00000   0.00000   0.00000   1.81670
    A1        2.02333  -0.00003  -0.00011  -0.00026  -0.00036   2.02296
    A2        1.96908   0.00000  -0.00005  -0.00006  -0.00012   1.96896
    A3        1.89440   0.00001   0.00003   0.00004   0.00007   1.89447
    A4        1.86993   0.00001   0.00004   0.00005   0.00009   1.87002
    A5        1.82310   0.00000   0.00006   0.00018   0.00024   1.82335
    A6        1.87335   0.00000   0.00004   0.00009   0.00013   1.87348
    A7        1.97193   0.00002   0.00001   0.00015   0.00016   1.97210
    A8        1.96852  -0.00005  -0.00004  -0.00026  -0.00030   1.96822
    A9        1.80939   0.00001   0.00000   0.00000   0.00000   1.80939
   A10        1.94913   0.00003   0.00000   0.00006   0.00006   1.94918
   A11        1.86776  -0.00001   0.00001  -0.00002   0.00000   1.86775
   A12        1.88674   0.00000   0.00002   0.00007   0.00009   1.88683
   A13        1.94178   0.00001   0.00000   0.00006   0.00007   1.94185
   A14        1.90730   0.00000   0.00000  -0.00005  -0.00005   1.90725
   A15        1.95365   0.00000   0.00000   0.00001   0.00001   1.95366
   A16        1.88217   0.00000   0.00000   0.00000   0.00000   1.88217
   A17        1.89169   0.00000   0.00000  -0.00002  -0.00002   1.89167
   A18        1.88504   0.00000   0.00000  -0.00001  -0.00001   1.88504
   A19        1.96750  -0.00004   0.00001  -0.00010  -0.00008   1.96742
   A20        1.94248   0.00001  -0.00002   0.00000  -0.00002   1.94246
   A21        1.91506   0.00000   0.00000   0.00005   0.00006   1.91512
   A22        1.88522   0.00001  -0.00002   0.00000  -0.00002   1.88520
   A23        1.87142   0.00002   0.00003   0.00009   0.00011   1.87153
   A24        1.87867   0.00000  -0.00001  -0.00004  -0.00004   1.87863
   A25        2.13634   0.00000   0.00003   0.00003   0.00007   2.13640
   A26        2.01540   0.00000  -0.00004   0.00002  -0.00002   2.01538
   A27        2.13081   0.00000   0.00000  -0.00005  -0.00004   2.13077
   A28        2.00710   0.00001  -0.00002   0.00007   0.00005   2.00715
   A29        1.90937  -0.00001   0.00002  -0.00007  -0.00005   1.90932
   A30        1.92651   0.00000  -0.00001  -0.00002  -0.00003   1.92648
   A31        1.94963   0.00000   0.00007   0.00023   0.00030   1.94994
   A32        1.85872   0.00000   0.00000   0.00001   0.00000   1.85873
   A33        1.99710   0.00002  -0.00001   0.00019   0.00018   1.99728
   A34        1.81798  -0.00001  -0.00009  -0.00036  -0.00045   1.81754
   A35        1.40595  -0.00001   0.00004  -0.00004   0.00000   1.40595
   A36        1.62697   0.00000   0.00009  -0.00022  -0.00013   1.62684
   A37        1.48309   0.00000   0.00001  -0.00036  -0.00035   1.48274
   A38        1.68668   0.00001  -0.00007   0.00065   0.00058   1.68726
   A39        1.82021   0.00002  -0.00010   0.00036   0.00026   1.82046
   A40        1.51539   0.00001   0.00023   0.00041   0.00065   1.51604
   A41        1.61755  -0.00001  -0.00030  -0.00055  -0.00085   1.61670
   A42        1.40455   0.00000   0.00004   0.00001   0.00005   1.40460
   A43        1.51010   0.00000   0.00011  -0.00012  -0.00002   1.51008
   A44        1.60466  -0.00001  -0.00004  -0.00015  -0.00019   1.60447
   A45        1.45101   0.00001   0.00008   0.00087   0.00095   1.45196
   A46        1.70192   0.00000  -0.00002  -0.00070  -0.00072   1.70120
   A47        1.89136   0.00000   0.00000  -0.00001  -0.00001   1.89135
   A48        1.94200   0.00000  -0.00001   0.00000  -0.00001   1.94199
   A49        1.88231   0.00000   0.00001  -0.00001  -0.00001   1.88230
   A50        1.95365   0.00000   0.00000   0.00001   0.00002   1.95367
   A51        1.88510   0.00000   0.00000   0.00001   0.00001   1.88511
   A52        1.90721   0.00000   0.00000   0.00000   0.00000   1.90720
   A53        1.86793   0.00001   0.00000  -0.00007  -0.00007   1.86786
   A54        1.88701  -0.00001   0.00001  -0.00003  -0.00002   1.88699
   A55        1.81071   0.00000  -0.00001  -0.00003  -0.00004   1.81067
   A56        1.94924  -0.00001   0.00000  -0.00009  -0.00009   1.94914
   A57        1.97277  -0.00002   0.00001  -0.00014  -0.00014   1.97263
   A58        1.96603   0.00004   0.00000   0.00035   0.00035   1.96638
   A59        1.94220   0.00000   0.00000   0.00006   0.00006   1.94226
   A60        1.96746   0.00002   0.00002   0.00017   0.00019   1.96765
   A61        1.91542  -0.00001  -0.00001  -0.00013  -0.00014   1.91528
   A62        1.88515  -0.00001   0.00000   0.00004   0.00004   1.88519
   A63        1.87810   0.00000  -0.00001  -0.00001  -0.00002   1.87808
   A64        1.87202  -0.00001   0.00000  -0.00014  -0.00014   1.87188
   A65        1.92835   0.00000   0.00000   0.00000   0.00000   1.92836
   A66        1.96737   0.00001  -0.00003   0.00030   0.00027   1.96764
   A67        2.01699   0.00000  -0.00006   0.00056   0.00050   2.01749
   A68        1.89732  -0.00001  -0.00001  -0.00022  -0.00024   1.89708
   A69        1.87044  -0.00001   0.00002  -0.00004  -0.00002   1.87042
   A70        1.87435   0.00000   0.00004  -0.00023  -0.00019   1.87416
   A71        1.82762   0.00000   0.00005  -0.00047  -0.00043   1.82719
   A72        1.95220   0.00000   0.00005  -0.00027  -0.00022   1.95198
   A73        1.81434   0.00001  -0.00002   0.00028   0.00026   1.81460
   A74        1.99641   0.00000  -0.00004   0.00008   0.00005   1.99645
   A75        1.92783  -0.00001  -0.00002   0.00002   0.00001   1.92783
   A76        1.90989   0.00001   0.00001  -0.00005  -0.00004   1.90984
   A77        1.85841   0.00000   0.00001  -0.00004  -0.00002   1.85839
   A78        2.01431  -0.00002  -0.00001   0.00005   0.00004   2.01435
   A79        2.13082   0.00000  -0.00001   0.00001   0.00000   2.13082
   A80        2.13756   0.00001   0.00002  -0.00007  -0.00005   2.13751
   A81        2.00169   0.00000   0.00003   0.00017   0.00021   2.00190
   A82        2.17397   0.00000  -0.00013   0.00013   0.00000   2.17397
   A83        2.25317   0.00000   0.00008  -0.00021  -0.00012   2.25305
   A84        1.85128   0.00000   0.00000   0.00005   0.00004   1.85132
   A85        1.83706  -0.00001   0.00000   0.00002   0.00001   1.83708
   A86        1.80614   0.00005  -0.00031   0.00317   0.00286   1.80900
   A87        1.92924   0.00000   0.00000  -0.00003  -0.00002   1.92922
   A88        3.22616   0.00000  -0.00006   0.00032   0.00026   3.22641
   A89        3.03292  -0.00001   0.00013  -0.00026  -0.00013   3.03279
   A90        3.16977   0.00001  -0.00006   0.00029   0.00023   3.17000
   A91        3.11447   0.00000   0.00005  -0.00071  -0.00066   3.11381
   A92        3.29828   0.00000  -0.00014   0.00047   0.00033   3.29861
   A93        2.97443   0.00002   0.00030   0.00136   0.00165   2.97609
   A94        3.15500   0.00000   0.00006   0.00019   0.00024   3.15524
   A95        3.15679  -0.00002  -0.00003  -0.00036  -0.00039   3.15641
    D1       -1.34369   0.00001  -0.00022   0.00088   0.00066  -1.34304
    D2        0.88743   0.00002  -0.00025   0.00087   0.00062   0.88805
    D3        2.92390   0.00000  -0.00025   0.00083   0.00058   2.92448
    D4        2.77423   0.00001  -0.00015   0.00108   0.00093   2.77516
    D5       -1.27784   0.00002  -0.00017   0.00107   0.00090  -1.27694
    D6        0.75864   0.00001  -0.00017   0.00103   0.00086   0.75950
    D7        0.70041   0.00000  -0.00019   0.00098   0.00079   0.70120
    D8        2.93153   0.00001  -0.00022   0.00097   0.00075   2.93228
    D9       -1.31518   0.00000  -0.00022   0.00093   0.00072  -1.31446
   D10       -2.38601   0.00001   0.00064   0.00118   0.00182  -2.38418
   D11        0.79335   0.00000   0.00058   0.00099   0.00157   0.79492
   D12       -0.17019   0.00001   0.00053   0.00094   0.00147  -0.16872
   D13        3.00916  -0.00001   0.00046   0.00076   0.00122   3.01038
   D14        1.81375   0.00001   0.00062   0.00115   0.00177   1.81553
   D15       -1.29008   0.00000   0.00056   0.00096   0.00152  -1.28856
   D16       -1.49752  -0.00001  -0.00064  -0.00104  -0.00168  -1.49920
   D17        0.54226  -0.00002  -0.00063  -0.00109  -0.00172   0.54054
   D18        2.55625  -0.00003  -0.00070  -0.00141  -0.00211   2.55415
   D19        2.53823   0.00001  -0.00049  -0.00070  -0.00119   2.53704
   D20       -1.70517   0.00001  -0.00049  -0.00074  -0.00123  -1.70640
   D21        0.30882   0.00000  -0.00055  -0.00107  -0.00162   0.30720
   D22        0.58851   0.00000  -0.00060  -0.00097  -0.00157   0.58694
   D23        2.62829   0.00000  -0.00060  -0.00102  -0.00161   2.62668
   D24       -1.64090  -0.00001  -0.00066  -0.00134  -0.00200  -1.64291
   D25       -0.90913  -0.00001  -0.00016   0.00064   0.00049  -0.90864
   D26       -2.98552  -0.00002  -0.00016   0.00064   0.00047  -2.98505
   D27        1.21030  -0.00001  -0.00016   0.00067   0.00051   1.21081
   D28        3.13284   0.00002  -0.00011   0.00082   0.00071   3.13355
   D29        1.05644   0.00002  -0.00012   0.00081   0.00069   1.05714
   D30       -1.03092   0.00002  -0.00011   0.00085   0.00073  -1.03019
   D31        1.07128   0.00000  -0.00014   0.00071   0.00057   1.07185
   D32       -1.00512   0.00000  -0.00014   0.00070   0.00056  -1.00456
   D33       -3.09248   0.00000  -0.00014   0.00074   0.00060  -3.09189
   D34        0.91564  -0.00001  -0.00024  -0.00082  -0.00106   0.91458
   D35       -1.20573  -0.00001  -0.00022  -0.00074  -0.00096  -1.20669
   D36        2.99998  -0.00001  -0.00020  -0.00073  -0.00093   2.99905
   D37       -3.12451  -0.00001  -0.00026  -0.00077  -0.00104  -3.12555
   D38        1.03730   0.00000  -0.00024  -0.00070  -0.00094   1.03637
   D39       -1.04017  -0.00001  -0.00022  -0.00069  -0.00091  -1.04108
   D40       -1.07435   0.00000  -0.00024  -0.00072  -0.00095  -1.07530
   D41        3.08746   0.00001  -0.00021  -0.00065  -0.00085   3.08661
   D42        1.00999   0.00000  -0.00019  -0.00063  -0.00083   1.00916
   D43       -0.06491  -0.00001  -0.00020  -0.00028  -0.00048  -0.06539
   D44        3.03644   0.00000  -0.00014  -0.00007  -0.00021   3.03623
   D45        3.10261   0.00001   0.00008   0.00021   0.00029   3.10290
   D46       -0.00135  -0.00001   0.00002   0.00002   0.00004  -0.00131
   D47        0.19542   0.00001  -0.00012  -0.00032  -0.00044   0.19498
   D48       -2.77901  -0.00001  -0.00042  -0.00168  -0.00210  -2.78111
   D49       -1.33364  -0.00001  -0.00035  -0.00080  -0.00115  -1.33479
   D50        1.79455  -0.00001  -0.00041  -0.00099  -0.00140   1.79315
   D51       -2.44664  -0.00001  -0.00085  -0.00106  -0.00190  -2.44854
   D52        1.74976  -0.00001  -0.00087  -0.00113  -0.00200   1.74776
   D53       -0.32000  -0.00001  -0.00079  -0.00146  -0.00225  -0.32225
   D54       -0.28104   0.00000   0.00039   0.00081   0.00120  -0.27984
   D55        2.70386   0.00000   0.00054   0.00034   0.00088   2.70474
   D56        1.20996   0.00000   0.00036   0.00038   0.00074   1.21071
   D57       -1.96162  -0.00001   0.00042   0.00006   0.00048  -1.96114
   D58       -2.46249   0.00000   0.00031   0.00056   0.00087  -2.46162
   D59        0.52241   0.00000   0.00045   0.00009   0.00054   0.52295
   D60       -0.97149   0.00000   0.00028   0.00013   0.00041  -0.97108
   D61        2.14011  -0.00001   0.00033  -0.00019   0.00014   2.14026
   D62        1.79846   0.00000   0.00037   0.00068   0.00105   1.79951
   D63       -1.49982   0.00000   0.00051   0.00021   0.00073  -1.49910
   D64       -2.99372   0.00000   0.00034   0.00026   0.00059  -2.99313
   D65        0.11788  -0.00001   0.00039  -0.00006   0.00033   0.11821
   D66        2.44976   0.00000   0.00081   0.00142   0.00223   2.45199
   D67        0.33485   0.00000   0.00063   0.00083   0.00146   0.33631
   D68       -1.74119   0.00000   0.00078   0.00105   0.00184  -1.73936
   D69       -2.66805  -0.00001  -0.00073  -0.00079  -0.00152  -2.66958
   D70        1.53494  -0.00001  -0.00073  -0.00085  -0.00158   1.53336
   D71       -0.48430  -0.00001  -0.00071  -0.00102  -0.00173  -0.48603
   D72        0.28932   0.00000  -0.00040   0.00048   0.00008   0.28940
   D73       -1.79087   0.00000  -0.00039   0.00042   0.00003  -1.79084
   D74        2.47307   0.00000  -0.00038   0.00025  -0.00013   2.47295
   D75       -1.17005   0.00000  -0.00046  -0.00042  -0.00088  -1.17093
   D76        3.03294   0.00000  -0.00045  -0.00048  -0.00093   3.03201
   D77        1.01370   0.00000  -0.00044  -0.00065  -0.00109   1.01261
   D78        1.98742   0.00000  -0.00041  -0.00020  -0.00061   1.98681
   D79       -0.09277   0.00000  -0.00041  -0.00026  -0.00067  -0.09344
   D80       -2.11201   0.00000  -0.00039  -0.00043  -0.00082  -2.11283
   D81        2.78133   0.00000   0.00035   0.00034   0.00069   2.78202
   D82       -0.22322   0.00000   0.00025   0.00088   0.00114  -0.22208
   D83        1.30581   0.00000   0.00034   0.00062   0.00096   1.30677
   D84       -1.80651   0.00001   0.00029   0.00092   0.00121  -1.80531
   D85       -0.77496   0.00000  -0.00013   0.00131   0.00118  -0.77379
   D86        2.24697   0.00000  -0.00075   0.00093   0.00019   2.24715
   D87       -2.18496   0.00001  -0.00015   0.00136   0.00121  -2.18374
   D88        0.83697   0.00001  -0.00077   0.00099   0.00022   0.83720
   D89        2.27368   0.00000  -0.00002   0.00103   0.00101   2.27469
   D90       -0.98757   0.00000  -0.00064   0.00066   0.00002  -0.98756
   D91        0.86324   0.00000  -0.00005   0.00105   0.00100   0.86424
   D92       -2.39802   0.00000  -0.00067   0.00068   0.00001  -2.39801
   D93       -0.42498   0.00000   0.00038  -0.00801  -0.00763  -0.43261
   D94        2.60612   0.00000  -0.00029  -0.00834  -0.00863   2.59749
   D95        0.35533   0.00000   0.00049  -0.00923  -0.00874   0.34659
   D96        1.76549  -0.00002   0.00050  -0.00931  -0.00882   1.75667
   D97       -2.69543   0.00000   0.00038  -0.00899  -0.00861  -2.70404
   D98       -1.28790   0.00000   0.00042  -0.00901  -0.00860  -1.29650
   D99       -1.07234   0.00000  -0.00007  -0.00028  -0.00035  -1.07268
   D100      -3.13439   0.00001  -0.00008  -0.00015  -0.00023  -3.13461
   D101       0.91020  -0.00001  -0.00008  -0.00043  -0.00051   0.90970
   D102       3.09169   0.00000  -0.00007  -0.00027  -0.00034   3.09135
   D103       1.02964   0.00001  -0.00008  -0.00014  -0.00022   1.02942
   D104      -1.20895  -0.00001  -0.00008  -0.00042  -0.00050  -1.20945
   D105       1.00431   0.00000  -0.00007  -0.00029  -0.00036   1.00395
   D106      -1.05774   0.00001  -0.00007  -0.00017  -0.00024  -1.05798
   D107       2.98685  -0.00001  -0.00008  -0.00044  -0.00052   2.98633
   D108      -3.07984   0.00001   0.00000  -0.00117  -0.00118  -3.08101
   D109       1.08230   0.00000  -0.00001  -0.00139  -0.00140   1.08090
   D110      -1.00301   0.00000  -0.00002  -0.00123  -0.00126  -1.00426
   D111      -1.02924   0.00001   0.00000  -0.00133  -0.00133  -1.03056
   D112       3.13290   0.00000  -0.00001  -0.00154  -0.00156   3.13134
   D113       1.04759   0.00000  -0.00002  -0.00139  -0.00141   1.04618
   D114       1.21295  -0.00001   0.00001  -0.00131  -0.00131   1.21164
   D115      -0.90810  -0.00002  -0.00001  -0.00153  -0.00153  -0.90964
   D116      -2.99341  -0.00001  -0.00001  -0.00137  -0.00139  -2.99480
   D117      -0.76062  -0.00001  -0.00007  -0.00011  -0.00018  -0.76080
   D118      -2.91986  -0.00001  -0.00003  -0.00077  -0.00080  -2.92066
   D119       1.31534   0.00000  -0.00005  -0.00035  -0.00040   1.31494
   D120      -2.77759   0.00000  -0.00006   0.00006   0.00000  -2.77759
   D121       1.34635  -0.00001  -0.00002  -0.00060  -0.00062   1.34573
   D122      -0.70163   0.00000  -0.00004  -0.00019  -0.00023  -0.70185
   D123       1.27575   0.00000  -0.00007   0.00001  -0.00005   1.27570
   D124      -0.88349   0.00000  -0.00003  -0.00065  -0.00067  -0.88416
   D125      -2.93147   0.00001  -0.00004  -0.00023  -0.00028  -2.93175
   D126      -3.10392   0.00000  -0.00007   0.00037   0.00031  -3.10361
   D127       0.00488   0.00000  -0.00003  -0.00010  -0.00013   0.00475
   D128      -2.53939  -0.00001   0.00054  -0.00239  -0.00185  -2.54124
   D129      -0.52753  -0.00001   0.00054  -0.00219  -0.00166  -0.52919
   D130       1.51295  -0.00001   0.00055  -0.00226  -0.00171   1.51124
   D131      -0.30108   0.00000   0.00046  -0.00148  -0.00101  -0.30209
   D132       1.71078   0.00000   0.00046  -0.00128  -0.00082   1.70996
   D133      -2.53192   0.00000   0.00047  -0.00134  -0.00087  -2.53279
   D134       1.65451  -0.00001   0.00055  -0.00214  -0.00160   1.65291
   D135      -2.61682   0.00000   0.00054  -0.00195  -0.00140  -2.61822
   D136      -0.57634   0.00000   0.00056  -0.00201  -0.00145  -0.57779
   D137      -0.83057   0.00001  -0.00032   0.00285   0.00253  -0.82804
   D138       2.34396   0.00002  -0.00035   0.00332   0.00297   2.34692
   D139      -3.03980   0.00000  -0.00026   0.00207   0.00181  -3.03799
   D140       0.13473   0.00000  -0.00029   0.00254   0.00225   0.13698
   D141       1.25605   0.00000  -0.00033   0.00256   0.00223   1.25827
   D142      -1.85261   0.00000  -0.00036   0.00303   0.00266  -1.84995
   D143      -2.99803   0.00001  -0.00008  -0.00170  -0.00177  -2.99981
   D144       0.10845   0.00000  -0.00004  -0.00220  -0.00224   0.10621
   D145       2.73683   0.00000  -0.00040   0.00041   0.00001   2.73685
         Item               Value     Threshold  Converged?
 Maximum Force            0.000054     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.046939     0.001800     NO 
 RMS     Displacement     0.005880     0.001200     NO 
 Predicted change in Energy=-6.585918D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jun 30 20:12:09 2021, MaxMem=  4294967296 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.684663   -1.066416   -0.371920
      2          6           0       -4.011666   -0.728968   -1.082794
      3          6           0       -5.204279   -1.485753   -0.508384
      4          1           0       -5.010492   -2.553697   -0.467612
      5          1           0       -6.068810   -1.328782   -1.145426
      6          1           0       -5.457006   -1.146043    0.488763
      7          6           0       -4.277956    0.771435   -1.154922
      8          1           0       -3.444206    1.325923   -1.577003
      9          1           0       -4.491237    1.181969   -0.172013
     10          1           0       -5.140916    0.960297   -1.784279
     11          6           0       -2.475950   -0.420268    0.978117
     12          8           0       -1.415223    0.074578    1.306578
     13          7           0       -1.501136   -0.751761   -1.191777
     14          1           0       -1.296868   -1.530699   -1.797305
     15          1           0       -1.689678    0.037457   -1.793347
     16         29           0        0.079102   -0.136416   -0.038761
     17          1           0        4.131857   -0.670850   -2.017915
     18          1           0        5.376604   -2.077794   -0.413005
     19          1           0        5.665064   -0.672658    0.605307
     20          6           0        5.468954   -0.995659   -0.409966
     21          6           0        4.223614   -0.332701   -0.988109
     22          1           0        4.503265    1.577012    0.005067
     23          6           0        4.347429    1.187933   -0.997332
     24          1           0        3.472566    1.678001   -1.415742
     25          8           0        3.615122   -0.253970    1.876640
     26          6           0        2.917860   -0.818999   -0.324806
     27          1           0        6.329175   -0.733521   -1.017545
     28          7           0        1.729853   -0.581588   -1.164116
     29          6           0        2.623394   -0.239288    1.039134
     30          8           0        1.524710    0.179839    1.346695
     31          1           0        3.341619    0.098414    2.728169
     32          1           0        5.199983    1.482383   -1.599761
     33          8           0        0.203918   -2.467317    0.792930
     34          8           0       -1.572469    3.884259    1.358277
     35         17           0       -0.018483    2.246380   -0.967794
     36          1           0       -1.326321    4.798076    1.255995
     37          1           0        0.176034   -2.715517    1.713283
     38          1           0        0.197036   -3.283095    0.299157
     39          1           0       -1.101056    3.415904    0.663248
     40          1           0       -3.860696   -1.094686   -2.096219
     41          1           0       -2.663275   -2.133710   -0.168363
     42          8           0       -3.493300   -0.466944    1.782511
     43          1           0       -3.272633   -0.067912    2.628845
     44          1           0        2.989415   -1.890331   -0.159226
     45          1           0        1.861717    0.238648   -1.738655
     46          1           0        1.605892   -1.356218   -1.796108
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542773   0.000000
     3  C    2.557915   1.524795   0.000000
     4  H    2.762362   2.169272   1.086149   0.000000
     5  H    3.481321   2.143721   1.085300   1.754960   0.000000
     6  H    2.903963   2.175489   1.083317   1.759409   1.754500
     7  C    2.555264   1.525556   2.524081   3.473544   2.760101
     8  H    2.784317   2.188340   3.485015   4.328448   3.757960
     9  H    2.891177   2.170527   2.781783   3.783148   3.120920
    10  H    3.483605   2.149628   2.759544   3.754834   2.551274
    11  C    1.511181   2.588643   3.284620   3.614632   4.271238
    12  O    2.393888   3.618881   4.481704   4.793907   5.444044
    13  N    1.473741   2.512998   3.836540   4.010857   4.604210
    14  H    2.042855   2.919491   4.114754   4.074999   4.820492
    15  H    2.056450   2.546354   4.040262   4.415819   4.632839
    16  Cu   2.935012   4.263274   5.473150   5.650764   6.359502
    17  H    7.023584   8.197243   9.492428   9.462088  10.259031
    18  H    8.124568   9.508289  10.597863  10.398136  11.493257
    19  H    8.415935   9.823031  10.956461  10.892978  11.881892
    20  C    8.154013   9.508206  10.684933  10.594792  11.565979
    21  C    6.974405   8.245352   9.510249   9.511702  10.341708
    22  H    7.667864   8.888477  10.192182  10.382570  11.024338
    23  C    7.411043   8.576496   9.930901  10.092130  10.716987
    24  H    6.821500   7.868804   9.280101   9.527250  10.007580
    25  O    6.738204   8.194618   9.218865   9.229599  10.201306
    26  C    5.608182   6.971440   8.151528   8.117163   9.038447
    27  H    9.043060  10.341047  11.569168  11.497979  12.412925
    28  N    4.511163   5.743986   7.023510   7.057379   7.834398
    29  C    5.554339   6.983293   8.075949   8.118066   9.028494
    30  O    4.714405   6.113903   7.175989   7.312510   8.133151
    31  H    6.876297   8.323389   9.274548   9.327620  10.276079
    32  H    8.376851   9.487455  10.874264  11.037460  11.623027
    33  O    3.415158   4.930654   5.648494   5.365306   6.663378
    34  O    5.360946   5.761108   6.746221   7.523374   7.325395
    35  Cl   4.293973   4.981107   6.405651   6.943420   7.029921
    36  H    6.235982   6.574894   7.591977   8.401936   8.111499
    37  H    3.905278   5.413064   5.949445   5.628725   7.006663
    38  H    3.697053   5.113367   5.749501   5.313972   6.720638
    39  H    4.865242   5.357264   6.498878   7.224866   7.103656
    40  H    2.087357   1.087921   2.116452   2.470447   2.415487
    41  H    1.086742   2.151196   2.644270   2.403200   3.633212
    42  O    2.377989   2.923583   3.035395   3.423371   3.993599
    43  H    3.216724   3.841801   3.947624   4.334436   4.863488
    44  H    5.737529   7.156597   8.211104   8.033286   9.129040
    45  H    4.923488   5.988577   7.376681   7.525955   8.105677
    46  H    4.530029   5.697299   6.932059   6.853861   7.702285
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.787218   0.000000
     8  H    3.798602   1.086623   0.000000
     9  H    2.605566   1.086341   1.758123   0.000000
    10  H    3.115012   1.084647   1.747991   1.752320   0.000000
    11  C    3.106914   3.035990   3.242737   2.819812   4.079073
    12  O    4.300552   3.839249   3.741346   3.588092   4.921248
    13  N    4.316084   3.167367   2.870660   3.704043   4.065735
    14  H    4.762438   3.820912   3.580487   4.494901   4.580604
    15  H    4.560862   2.765049   2.187537   3.433273   3.572500
    16  Cu   5.652090   4.588460   4.113189   4.758560   5.612325
    17  H    9.922477   8.576124   7.847180   9.010996   9.418044
    18  H   10.910933  10.093517   9.526115  10.395115  11.033069
    19  H   11.132749  10.200365   9.577870  10.353468  11.186861
    20  C   10.963892   9.933773   9.284187  10.198239  10.875837
    21  C    9.826347   8.574593   7.867229   8.883067   9.486841
    22  H   10.337117   8.894064   8.107298   9.004914   9.828139
    23  C   10.187388   8.636873   7.814386   8.877117   9.523644
    24  H    9.557176   7.807719   6.927603   8.075584   8.651184
    25  O    9.220928   8.517189   8.016098   8.483629   9.567914
    26  C    8.420643   7.416087   6.829683   7.676062   8.380920
    27  H   11.889205  10.714243  10.003663  11.021131  11.619805
    28  N    7.396051   6.158290   5.529915   6.541893   7.068909
    29  C    8.149723   7.311913   6.790421   7.355598   8.348363
    30  O    7.158099   6.346575   5.878065   6.285090   7.405585
    31  H    9.164029   8.578420   8.129496   8.422516   9.646680
    32  H   11.173271   9.514971   8.645635   9.800432  10.355714
    33  O    5.821027   5.862665   5.771834   6.024358   6.852576
    34  O    6.414797   4.829649   4.320226   4.261850   5.582027
    35  Cl   6.573251   4.511496   3.599160   4.666023   5.344154
    36  H    7.278995   5.544232   4.956527   5.013196   6.206686
    37  H    5.974432   6.342198   6.345499   6.366173   7.349456
    38  H    6.047407   6.211209   6.166171   6.491433   7.130274
    39  H    6.310001   4.515712   3.857083   4.145052   5.323614
    40  H    3.038581   2.131327   2.510458   3.046852   2.441152
    41  H    3.035166   3.467039   3.816174   3.786183   4.280510
    42  O    2.447673   3.282954   3.808297   2.744988   4.180150
    43  H    3.242500   4.004007   4.434115   3.300303   4.901363
    44  H    8.503875   7.803275   7.331157   8.086986   8.767506
    45  H    7.774475   6.190331   5.418589   6.610918   7.039867
    46  H    7.426260   6.289491   5.722358   6.801107   7.133428
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215689   0.000000
    13  N    2.401789   2.632868   0.000000
    14  H    3.213450   3.496429   1.007539   0.000000
    15  H    2.916975   3.112272   1.010098   1.616610   0.000000
    16  Cu   2.764580   2.021748   2.050670   2.632451   2.497476
    17  H    7.259622   6.509840   5.693827   5.500825   5.868765
    18  H    8.145257   7.329297   7.047564   6.837458   7.504131
    19  H    8.153452   7.154062   7.388517   7.414666   7.768528
    20  C    8.085750   7.175223   7.018039   6.927289   7.363904
    21  C    6.982684   6.101472   5.743680   5.706639   5.979336
    22  H    7.324301   6.243376   6.550454   6.822606   6.630013
    23  C    7.283351   6.305214   6.164895   6.315774   6.197088
    24  H    6.746712   5.820006   5.540001   5.760976   5.429801
    25  O    6.159233   5.073193   5.986575   6.265426   6.457139
    26  C    5.563252   4.715453   4.503741   4.520918   4.911164
    27  H    9.033881   8.125901   7.832270   7.707143   8.093101
    28  N    4.722707   4.052948   3.235586   3.234623   3.531621
    29  C    5.102919   4.059614   4.717132   5.008152   5.167410
    30  O    4.062174   2.942091   4.058012   4.557629   4.495824
    31  H    6.097198   4.964780   6.288168   6.682028   6.764746
    32  H    8.317781   7.361364   7.075511   7.164270   7.042210
    33  O    3.377336   3.057235   3.128803   3.136707   4.067976
    34  O    4.414720   3.813275   5.291554   6.273390   4.974370
    35  Cl   4.115425   3.440985   3.352205   4.072921   2.890290
    36  H    5.350699   4.724605   6.068183   7.026871   5.665158
    37  H    3.583526   3.237614   3.886980   3.987163   4.832826
    38  H    3.975125   3.858529   3.393276   3.114128   4.354805
    39  H    4.087260   3.417168   4.579368   5.528250   4.218441
    40  H    3.438590   4.350464   2.550124   2.617760   2.467143
    41  H    2.070119   2.934216   2.075506   2.210009   2.881393
    42  O    1.297779   2.199583   3.591132   4.332548   4.036612
    43  H    1.866485   2.284440   4.266499   5.063023   4.698152
    44  H    5.772768   5.040862   4.746320   4.602702   5.317954
    45  H    5.160462   4.476461   3.548065   3.620868   3.557510
    46  H    5.023322   4.560809   3.222454   2.908000   3.578145
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.541750   0.000000
    18  H    5.654426   2.470753   0.000000
    19  H    5.648482   3.038423   1.759140   0.000000
    20  C    5.470521   2.116324   1.086073   1.083313   0.000000
    21  C    4.256380   1.087780   2.169211   2.175389   1.524674
    22  H    4.744573   3.046848   3.780888   2.602130   2.779108
    23  C    4.570708   2.131463   3.473559   2.786828   2.524062
    24  H    4.087026   2.512843   4.328608   3.797010   3.485055
    25  O    4.023185   3.950742   3.416377   2.448234   3.035682
    26  C    2.933647   2.088626   2.763651   2.904075   2.558621
    27  H    6.354366   2.415134   1.754973   1.754536   1.085287
    28  N    2.046847   2.550797   4.012679   4.315672   3.836805
    29  C    2.765115   3.436168   3.615104   3.102865   3.281646
    30  O    2.027138   4.340678   4.799014   4.291728   4.474898
    31  H    4.284282   4.872531   4.329437   3.240292   3.945940
    32  H    5.592911   2.439704   3.756919   3.118144   2.762000
    33  O    2.477981   5.153334   5.325663   5.751531   5.597619
    34  O    4.565657   8.042825   9.325939   8.585705   8.747681
    35  Cl   2.559363   5.180570   6.936370   6.580131   6.397965
    36  H    5.291580   8.391624   9.746402   8.901224   9.083972
    37  H    3.119426   5.809565   5.654531   5.960732   5.956602
    38  H    3.166968   5.260748   5.365431   6.066914   5.790367
    39  H    3.808486   7.160557   8.561491   7.905699   7.986157
    40  H    4.546803   8.004166   9.440732   9.910420   9.481330
    41  H    3.395086   7.192679   8.043795   8.490846   8.215028
    42  O    4.023474   8.522197   9.278487   9.236003   9.241672
    43  H    4.284267   8.762557   9.386255   9.183837   9.301099
    44  H    3.400096   2.499407   2.407948   3.037488   2.647909
    45  H    2.491591   2.461445   4.413353   4.559614   4.037461
    46  H    2.628169   2.626676   4.080675   4.765597   4.120029
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170624   0.000000
    23  C    1.525694   1.086495   0.000000
    24  H    2.188577   1.758192   1.086564   0.000000
    25  O    2.929718   2.764793   3.297738   3.820029   0.000000
    26  C    1.543195   2.891918   2.554160   2.780800   2.377351
    27  H    2.143573   3.117410   2.760382   3.759550   3.996544
    28  N    2.512323   3.703829   3.163972   2.864630   3.592738
    29  C    2.584404   2.811077   3.025962   3.228545   1.298136
    30  O    3.605286   3.553005   3.805057   3.697254   2.199740
    31  H    3.843761   3.309223   4.009746   4.436693   0.961291
    32  H    2.149871   1.752097   1.084652   1.748171   4.196674
    33  O    4.887396   5.954973   5.808147   5.722408   4.208283
    34  O    7.542073   6.638457   6.918400   6.165641   6.656180
    35  Cl   4.964621   4.673405   4.492479   3.565267   5.248394
    36  H    7.884330   6.776735   7.092394   6.316831   7.094098
    37  H    5.418324   6.329987   6.323361   6.321465   4.232402
    38  H    5.155115   6.500057   6.236725   6.187282   4.831912
    39  H    6.717971   5.934909   6.116157   5.316062   6.097757
    40  H    8.195401   9.028245   8.590181   7.869407   8.507541
    41  H    7.165533   8.072102   7.801953   7.330323   6.865401
    42  O    8.200313   8.442874   8.481933   7.959454   7.112235
    43  H    8.327437   8.369861   8.531803   8.056340   6.931205
    44  H    2.153254   3.786978   3.467323   3.813825   2.685877
    45  H    2.543289   3.436504   2.762149   2.184227   4.048143
    46  H    2.924537   4.499204   3.824496   3.582685   4.329091
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481991   0.000000
    28  N    1.473826   4.604164   0.000000
    29  C    1.510995   4.266967   2.402060   0.000000
    30  O    2.394255   5.432010   2.631734   1.215470   0.000000
    31  H    3.215879   4.862919   4.267326   1.866208   2.283913
    32  H    3.482809   2.554267   4.060980   4.070225   4.887316
    33  O    3.366269   6.618356   3.116806   3.298271   3.009748
    34  O    6.716878   9.455390   6.100130   5.891583   4.828600
    35  Cl   4.293261   7.012492   3.330559   4.145578   3.465385
    36  H    7.215506   9.714637   6.643637   6.404866   5.428141
    37  H    3.907454   7.017611   3.904796   3.546232   3.215028
    38  H    3.723437   6.770315   3.433488   3.962265   3.853826
    39  H    5.921346   8.674741   5.228121   5.231945   4.223016
    40  H    7.011613  10.253167   5.690898   7.252969   6.517719
    41  H    5.736027   9.140339   4.764471   5.744193   5.018678
    42  O    6.757788  10.217260   5.998090   6.165905   5.078257
    43  H    6.900028  10.292420   6.298833   6.108985   4.971901
    44  H    1.086412   3.637157   2.075840   2.072675   2.949366
    45  H    2.057431   4.628530   1.010084   2.919706   3.104258
    46  H    2.043182   4.827350   1.007389   3.212699   3.499038
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.909161   0.000000
    33  O    4.491469   6.803364   0.000000
    34  O    6.352754   7.770785   6.619493   0.000000
    35  Cl   5.437296   5.311823   5.036721   3.241624   0.000000
    36  H    6.785557   7.857596   7.439221   0.951899   3.628613
    37  H    4.355357   7.337485   0.953641   6.836691   5.643265
    38  H    5.217578   7.165554   0.953600   7.458140   5.676857
    39  H    5.916672   6.968702   6.027609   0.961588   2.280362
    40  H    8.750517   9.433115   5.172271   6.477609   5.215234
    41  H    7.030721   8.772449   3.042396   6.303685   5.178726
    42  O    6.923151   9.529576   4.318586   4.775200   5.196216
    43  H    6.617089   9.595299   4.605882   4.486040   5.374129
    44  H    3.523664   4.282167   2.999751   7.513953   5.178186
    45  H    4.707685   3.565136   4.059491   5.888557   2.856636
    46  H    5.059425   4.584070   3.146933   6.893092   4.037748
                   36         37         38         39         40
    36  H    0.000000
    37  H    7.675954   0.000000
    38  H    8.278979   1.523922   0.000000
    39  H    1.520688   6.350423   6.833316   0.000000
    40  H    7.237751   5.782265   5.195396   5.964536   0.000000
    41  H    7.201799   3.455542   3.117858   5.824974   2.496000
    42  O    5.717820   4.304055   4.873359   4.695966   3.946338
    43  H    5.417628   4.443127   5.272899   4.551516   4.870966
    44  H    8.084752   3.478841   3.153933   6.750152   7.163031
    45  H    6.318220   4.846080   4.396193   4.964083   5.886564
    46  H    7.469173   4.025918   3.176141   6.012416   5.481063
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.696843   0.000000
    43  H    3.530328   0.961354   0.000000
    44  H    5.657935   6.915343   7.092800   0.000000
    45  H    5.345040   6.447688   6.747636   2.880773   0.000000
    46  H    4.634635   6.292781   6.711182   2.208800   1.616274
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.96D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.682717   -1.079510   -0.369316
      2          6           0       -4.009937   -0.747237   -1.082220
      3          6           0       -5.201433   -1.504225   -0.505761
      4          1           0       -5.005605   -2.571635   -0.460964
      5          1           0       -6.065878   -1.351260   -1.143894
      6          1           0       -5.455425   -1.161358    0.489983
      7          6           0       -4.279087    0.752373   -1.160000
      8          1           0       -3.446153    1.306928   -1.583606
      9          1           0       -4.493760    1.166087   -0.178728
     10          1           0       -5.142026    0.937258   -1.790564
     11          6           0       -2.476077   -0.428022    0.978472
     12          8           0       -1.416511    0.070076    1.305758
     13          7           0       -1.499302   -0.765565   -1.189607
     14          1           0       -1.293158   -1.546317   -1.792156
     15          1           0       -1.689005    0.021079   -1.794175
     16         29           0        0.079039   -0.142944   -0.037900
     17          1           0        4.134027   -0.676764   -2.012643
     18          1           0        5.380516   -2.075412   -0.401844
     19          1           0        5.665635   -0.666003    0.611490
     20          6           0        5.470770   -0.993096   -0.402711
     21          6           0        4.224502   -0.334672   -0.984026
     22          1           0        4.499851    1.579201    0.002320
     23          6           0        4.345379    1.186155   -0.998741
     24          1           0        3.469824    1.672993   -1.419470
     25          8           0        3.614113   -0.246637    1.880048
     26          6           0        2.919287   -0.821068   -0.319734
     27          1           0        6.330851   -0.731517   -1.010727
     28          7           0        1.731335   -0.589032   -1.160623
     29          6           0        2.622869   -0.236941    1.041896
     30          8           0        1.523189    0.181179    1.347260
     31          1           0        3.339410    0.108330    2.730117
     32          1           0        5.197729    1.480050   -1.601731
     33          8           0        0.207860   -2.470540    0.802393
     34          8           0       -1.581160    3.879609    1.343416
     35         17           0       -0.022590    2.236243   -0.975708
     36          1           0       -1.336718    4.793521    1.237938
     37          1           0        0.179895   -2.715424    1.723632
     38          1           0        0.202856   -3.288131    0.311606
     39          1           0       -1.108418    3.409628    0.650390
     40          1           0       -3.857642   -1.116368   -2.094208
     41          1           0       -2.659388   -2.146008   -0.161841
     42          8           0       -3.493825   -0.473726    1.782419
     43          1           0       -3.274447   -0.071172    2.627419
     44          1           0        2.992815   -1.891647   -0.150191
     45          1           0        1.861961    0.229349   -1.738081
     46          1           0        1.609258   -1.366208   -1.789850
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4441421      0.1539720      0.1407816
 Leave Link  202 at Wed Jun 30 20:12:09 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2595.6166778196 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3252
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.38D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     205
 GePol: Fraction of low-weight points (<1% of avg)   =       6.30%
 GePol: Cavity surface area                          =    427.912 Ang**2
 GePol: Cavity volume                                =    461.797 Ang**3
 Leave Link  301 at Wed Jun 30 20:12:09 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.45D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   662   662   662   662   662 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Wed Jun 30 20:12:13 2021, MaxMem=  4294967296 cpu:        56.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jun 30 20:12:13 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27629.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001661    0.000199   -0.000654 Ang=  -0.21 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73907371080    
 Leave Link  401 at Wed Jun 30 20:12:20 2021, MaxMem=  4294967296 cpu:       108.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    31726512.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   3244.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.37D-15 for   2965   1138.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   3252.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.34D-10 for   3038   3033.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    781.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.60D-15 for   2314     26.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    143.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.39D-16 for   2984   1132.
 E= -3057.95899968483    
 DIIS: error= 1.79D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.95899968483     IErMin= 1 ErrMin= 1.79D-04
 ErrMax= 1.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.45D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 RMSDP=1.54D-04 MaxDP=2.09D-02              OVMax= 1.59D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.54D-04    CP:  1.00D+00
 E= -3057.95904772788     Delta-E=       -0.000048043047 Rises=F Damp=F
 DIIS: error= 2.91D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.95904772788     IErMin= 2 ErrMin= 2.91D-05
 ErrMax= 2.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-06 BMatP= 1.45D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.995D-01 0.110D+01
 Coeff:     -0.995D-01 0.110D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.79D-05 MaxDP=3.82D-03 DE=-4.80D-05 OVMax= 3.89D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.00D+00  1.09D+00
 E= -3057.95904922374     Delta-E=       -0.000001495864 Rises=F Damp=F
 DIIS: error= 2.01D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.95904922374     IErMin= 3 ErrMin= 2.01D-05
 ErrMax= 2.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 3.62D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.530D-01 0.451D+00 0.602D+00
 Coeff:     -0.530D-01 0.451D+00 0.602D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.74D-06 MaxDP=1.03D-03 DE=-1.50D-06 OVMax= 1.40D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.25D-06    CP:  1.00D+00  1.09D+00  9.81D-01
 E= -3057.95904946022     Delta-E=       -0.000000236479 Rises=F Damp=F
 DIIS: error= 7.57D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.95904946022     IErMin= 4 ErrMin= 7.57D-06
 ErrMax= 7.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 1.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-02-0.439D-01 0.256D+00 0.789D+00
 Coeff:     -0.104D-02-0.439D-01 0.256D+00 0.789D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=1.66D-04 DE=-2.36D-07 OVMax= 6.89D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  1.00D+00  1.09D+00  9.90D-01  9.69D-01
 E= -3057.95904951346     Delta-E=       -0.000000053235 Rises=F Damp=F
 DIIS: error= 6.33D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.95904951346     IErMin= 5 ErrMin= 6.33D-06
 ErrMax= 6.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 2.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.310D-02-0.511D-01 0.714D-01 0.344D+00 0.633D+00
 Coeff:      0.310D-02-0.511D-01 0.714D-01 0.344D+00 0.633D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.34D-07 MaxDP=1.68D-04 DE=-5.32D-08 OVMax= 4.15D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.08D-07    CP:  1.00D+00  1.09D+00  1.02D+00  1.01D+00  8.58D-01
 E= -3057.95904952355     Delta-E=       -0.000000010096 Rises=F Damp=F
 DIIS: error= 6.04D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.95904952355     IErMin= 6 ErrMin= 6.04D-06
 ErrMax= 6.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-09 BMatP= 2.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-02-0.787D-02-0.243D-01-0.387D-01 0.175D+00 0.894D+00
 Coeff:      0.108D-02-0.787D-02-0.243D-01-0.387D-01 0.175D+00 0.894D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.94D-07 MaxDP=8.38D-05 DE=-1.01D-08 OVMax= 5.38D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.87D-07    CP:  1.00D+00  1.09D+00  1.03D+00  1.02D+00  8.39D-01
                    CP:  1.48D+00
 E= -3057.95904953196     Delta-E=       -0.000000008406 Rises=F Damp=F
 DIIS: error= 5.41D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.95904953196     IErMin= 7 ErrMin= 5.41D-06
 ErrMax= 5.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-09 BMatP= 6.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.933D-03 0.174D-01-0.284D-01-0.128D+00-0.203D+00 0.152D+00
 Coeff-Com:  0.119D+01
 Coeff:     -0.933D-03 0.174D-01-0.284D-01-0.128D+00-0.203D+00 0.152D+00
 Coeff:      0.119D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.15D-07 MaxDP=1.89D-05 DE=-8.41D-09 OVMax= 7.58D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.50D-07    CP:  1.00D+00  1.09D+00  1.02D+00  1.04D+00  9.07D-01
                    CP:  1.76D+00  1.37D+00
 E= -3057.95904954190     Delta-E=       -0.000000009944 Rises=F Damp=F
 DIIS: error= 4.53D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.95904954190     IErMin= 8 ErrMin= 4.53D-06
 ErrMax= 4.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 4.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-02 0.169D-01 0.244D-03-0.478D-01-0.238D+00-0.576D+00
 Coeff-Com:  0.640D+00 0.121D+01
 Coeff:     -0.139D-02 0.169D-01 0.244D-03-0.478D-01-0.238D+00-0.576D+00
 Coeff:      0.640D+00 0.121D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.53D-07 MaxDP=2.49D-05 DE=-9.94D-09 OVMax= 1.04D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.18D-07    CP:  1.00D+00  1.09D+00  1.02D+00  1.05D+00  9.51D-01
                    CP:  1.99D+00  1.85D+00  2.17D+00
 E= -3057.95904955285     Delta-E=       -0.000000010942 Rises=F Damp=F
 DIIS: error= 3.34D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.95904955285     IErMin= 9 ErrMin= 3.34D-06
 ErrMax= 3.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 3.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-04-0.784D-02 0.366D-01 0.123D+00 0.484D-01-0.716D+00
 Coeff-Com: -0.917D+00 0.985D+00 0.145D+01
 Coeff:     -0.142D-04-0.784D-02 0.366D-01 0.123D+00 0.484D-01-0.716D+00
 Coeff:     -0.917D+00 0.985D+00 0.145D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.28D-07 MaxDP=4.24D-05 DE=-1.09D-08 OVMax= 1.78D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.08D-07    CP:  1.00D+00  1.09D+00  1.02D+00  1.05D+00  1.01D+00
                    CP:  2.25D+00  2.84D+00  3.00D+00  2.49D+00
 E= -3057.95904956469     Delta-E=       -0.000000011845 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.95904956469     IErMin=10 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-10 BMatP= 2.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.771D-03-0.139D-01 0.180D-01 0.896D-01 0.160D+00-0.546D-01
 Coeff-Com: -0.860D+00-0.134D+00 0.792D+00 0.100D+01
 Coeff:      0.771D-03-0.139D-01 0.180D-01 0.896D-01 0.160D+00-0.546D-01
 Coeff:     -0.860D+00-0.134D+00 0.792D+00 0.100D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.78D-07 MaxDP=3.89D-05 DE=-1.18D-08 OVMax= 1.08D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.09D+00  1.02D+00  1.05D+00  1.03D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
 E= -3057.95904956746     Delta-E=       -0.000000002765 Rises=F Damp=F
 DIIS: error= 7.56D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.95904956746     IErMin=11 ErrMin= 7.56D-07
 ErrMax= 7.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 7.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-03-0.109D-02-0.232D-02-0.379D-02 0.160D-01 0.902D-01
 Coeff-Com:  0.111D-01-0.145D+00-0.114D+00 0.143D+00 0.101D+01
 Coeff:      0.122D-03-0.109D-02-0.232D-02-0.379D-02 0.160D-01 0.902D-01
 Coeff:      0.111D-01-0.145D+00-0.114D+00 0.143D+00 0.101D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.79D-08 MaxDP=1.70D-05 DE=-2.76D-09 OVMax= 1.59D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.87D-08    CP:  1.00D+00  1.09D+00  1.01D+00  1.05D+00  1.06D+00
                    CP:  2.34D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.16D+00
 E= -3057.95904956788     Delta-E=       -0.000000000423 Rises=F Damp=F
 DIIS: error= 6.49D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.95904956788     IErMin=12 ErrMin= 6.49D-07
 ErrMax= 6.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-11 BMatP= 1.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.937D-04 0.200D-02-0.343D-02-0.151D-01-0.213D-01 0.283D-01
 Coeff-Com:  0.146D+00-0.162D-01-0.155D+00-0.135D+00 0.261D+00 0.909D+00
 Coeff:     -0.937D-04 0.200D-02-0.343D-02-0.151D-01-0.213D-01 0.283D-01
 Coeff:      0.146D+00-0.162D-01-0.155D+00-0.135D+00 0.261D+00 0.909D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.93D-08 MaxDP=3.25D-06 DE=-4.23D-10 OVMax= 6.51D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.09D-08    CP:  1.00D+00  1.09D+00  1.01D+00  1.05D+00  1.06D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.24D+00  1.26D+00
 E= -3057.95904956776     Delta-E=        0.000000000120 Rises=F Damp=F
 DIIS: error= 5.95D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -3057.95904956788     IErMin=13 ErrMin= 5.95D-07
 ErrMax= 5.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-11 BMatP= 6.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.936D-04 0.112D-02 0.459D-03-0.141D-02-0.136D-01-0.474D-01
 Coeff-Com:  0.309D-01 0.801D-01 0.269D-01-0.115D+00-0.506D+00 0.197D+00
 Coeff-Com:  0.135D+01
 Coeff:     -0.936D-04 0.112D-02 0.459D-03-0.141D-02-0.136D-01-0.474D-01
 Coeff:      0.309D-01 0.801D-01 0.269D-01-0.115D+00-0.506D+00 0.197D+00
 Coeff:      0.135D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.04D-08 MaxDP=3.79D-06 DE= 1.20D-10 OVMax= 9.60D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  1.00D+00  1.09D+00  1.01D+00  1.05D+00  1.06D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.33D+00  1.60D+00  2.23D+00
 E= -3057.95904956803     Delta-E=       -0.000000000269 Rises=F Damp=F
 DIIS: error= 5.12D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.95904956803     IErMin=14 ErrMin= 5.12D-07
 ErrMax= 5.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-11 BMatP= 5.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-03-0.312D-02 0.664D-02 0.276D-01 0.333D-01-0.864D-01
 Coeff-Com: -0.261D+00 0.922D-01 0.305D+00 0.192D+00-0.842D+00-0.167D+01
 Coeff-Com:  0.927D+00 0.227D+01
 Coeff:      0.116D-03-0.312D-02 0.664D-02 0.276D-01 0.333D-01-0.864D-01
 Coeff:     -0.261D+00 0.922D-01 0.305D+00 0.192D+00-0.842D+00-0.167D+01
 Coeff:      0.927D+00 0.227D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.14D-05 DE=-2.69D-10 OVMax= 2.72D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.02D-08    CP:  1.00D+00  1.09D+00  1.01D+00  1.05D+00  1.08D+00
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  2.63D+00
                    CP:  1.53D+00  2.67D+00  3.00D+00  3.00D+00
 E= -3057.95904956834     Delta-E=       -0.000000000309 Rises=F Damp=F
 DIIS: error= 2.83D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.95904956834     IErMin=15 ErrMin= 2.83D-07
 ErrMax= 2.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 4.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-03-0.242D-02 0.307D-02 0.150D-01 0.275D-01-0.787D-02
 Coeff-Com: -0.153D+00-0.147D-01 0.130D+00 0.188D+00-0.502D-01-0.103D+01
 Coeff-Com: -0.531D+00 0.118D+01 0.125D+01
 Coeff:      0.127D-03-0.242D-02 0.307D-02 0.150D-01 0.275D-01-0.787D-02
 Coeff:     -0.153D+00-0.147D-01 0.130D+00 0.188D+00-0.502D-01-0.103D+01
 Coeff:     -0.531D+00 0.118D+01 0.125D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.04D-05 DE=-3.09D-10 OVMax= 2.37D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.62D-08    CP:  1.00D+00  1.09D+00  1.01D+00  1.06D+00  1.09D+00
                    CP:  2.45D+00  3.00D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.69D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
 E= -3057.95904956854     Delta-E=       -0.000000000205 Rises=F Damp=F
 DIIS: error= 7.85D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.95904956854     IErMin=16 ErrMin= 7.85D-08
 ErrMax= 7.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 1.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.872D-05 0.418D-03-0.123D-02-0.475D-02-0.377D-02 0.220D-01
 Coeff-Com:  0.429D-01-0.295D-01-0.584D-01-0.163D-01 0.229D+00 0.266D+00
 Coeff-Com: -0.359D+00-0.420D+00 0.251D+00 0.108D+01
 Coeff:     -0.872D-05 0.418D-03-0.123D-02-0.475D-02-0.377D-02 0.220D-01
 Coeff:      0.429D-01-0.295D-01-0.584D-01-0.163D-01 0.229D+00 0.266D+00
 Coeff:     -0.359D+00-0.420D+00 0.251D+00 0.108D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.96D-08 MaxDP=2.89D-06 DE=-2.05D-10 OVMax= 7.10D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.37D-09    CP:  1.00D+00  1.09D+00  1.01D+00  1.06D+00  1.10D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  2.89D+00
                    CP:  1.74D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  1.35D+00
 E= -3057.95904956861     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.99D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.95904956861     IErMin=17 ErrMin= 1.99D-08
 ErrMax= 1.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-13 BMatP= 2.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-04 0.392D-03-0.778D-03-0.328D-02-0.411D-02 0.949D-02
 Coeff-Com:  0.306D-01-0.877D-02-0.365D-01-0.232D-01 0.937D-01 0.203D+00
 Coeff-Com: -0.892D-01-0.275D+00-0.254D-01 0.414D+00 0.714D+00
 Coeff:     -0.153D-04 0.392D-03-0.778D-03-0.328D-02-0.411D-02 0.949D-02
 Coeff:      0.306D-01-0.877D-02-0.365D-01-0.232D-01 0.937D-01 0.203D+00
 Coeff:     -0.892D-01-0.275D+00-0.254D-01 0.414D+00 0.714D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.12D-09 MaxDP=4.53D-07 DE=-6.55D-11 OVMax= 7.84D-07

 Error on total polarization charges =  0.01600
 SCF Done:  E(UBHandHLYP) =  -3057.95904957     A.U. after   17 cycles
            NFock= 17  Conv=0.41D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053133134740D+03 PE=-1.242708143959D+04 EE= 3.720372577460D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Wed Jun 30 20:23:44 2021, MaxMem=  4294967296 cpu:     10819.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.10939871D+03


 **** Warning!!: The largest beta MO coefficient is  0.11273800D+03

 Leave Link  801 at Wed Jun 30 20:23:44 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Wed Jun 30 20:23:49 2021, MaxMem=  4294967296 cpu:        72.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jun 30 20:23:50 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     278
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jun 30 20:44:41 2021, MaxMem=  4294967296 cpu:     19843.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.16D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.35D+01 6.12D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.37D-01 8.47D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.09D-03 3.02D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.10D-05 3.76D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.95D-07 5.33D-05.
    120 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.97D-09 3.42D-06.
     42 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.43D-11 3.20D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.27D-13 2.60D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 7.31D-15 4.27D-09.
      2 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 4.14D-16 1.25D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   998 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      236.17 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jun 30 23:10:29 2021, MaxMem=  4294967296 cpu:    139044.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     278
 Leave Link  701 at Wed Jun 30 23:10:57 2021, MaxMem=  4294967296 cpu:       440.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jun 30 23:10:57 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jun 30 23:24:08 2021, MaxMem=  4294967296 cpu:     12601.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.04333658D+00-6.40397635D+00-2.24458815D-01
 Polarizability= 2.64967781D+02 4.87675508D-01 2.20811453D+02
                -7.92874823D-01 1.63046269D+00 2.22718929D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000036   -0.000006830    0.000002535
      2        6           0.000000563   -0.000004867    0.000001412
      3        6           0.000000464   -0.000004548   -0.000000600
      4        1           0.000003152   -0.000004411   -0.000000412
      5        1           0.000000911   -0.000004944    0.000000178
      6        1           0.000001078   -0.000005920    0.000000730
      7        6          -0.000001583   -0.000002482    0.000000061
      8        1          -0.000003778   -0.000002263    0.000001832
      9        1          -0.000000515   -0.000005222    0.000001775
     10        1          -0.000000926   -0.000004262    0.000001490
     11        6          -0.000002606    0.000011999    0.000001451
     12        8          -0.000000310    0.000005388   -0.000001875
     13        7           0.000004874   -0.000007785   -0.000003874
     14        1           0.000010587    0.000001425   -0.000007157
     15        1           0.000001535   -0.000002246    0.000002906
     16       29          -0.000000057   -0.000005576   -0.000000454
     17        1           0.000000688    0.000005574   -0.000001901
     18        1           0.000000643    0.000005403   -0.000001521
     19        1           0.000000812    0.000005506   -0.000001908
     20        6           0.000001038    0.000005401   -0.000001673
     21        6           0.000000139    0.000008310    0.000003105
     22        1          -0.000001798    0.000002196   -0.000002654
     23        6          -0.000006345    0.000006527    0.000001826
     24        1          -0.000005059   -0.000001766    0.000000462
     25        8          -0.000001078    0.000004246    0.000003157
     26        6          -0.000000846    0.000000410   -0.000001974
     27        1           0.000000272    0.000006182   -0.000000802
     28        7          -0.000006103   -0.000002536    0.000003959
     29        6           0.000007922   -0.000001564   -0.000002132
     30        8          -0.000000930    0.000001927   -0.000004491
     31        1           0.000000323    0.000001897    0.000000300
     32        1          -0.000000793    0.000005523   -0.000001479
     33        8           0.000007308    0.000010754   -0.000007540
     34        8          -0.000001623   -0.000002166    0.000003190
     35       17          -0.000002166    0.000000885   -0.000001087
     36        1          -0.000004519   -0.000001914    0.000002521
     37        1           0.000003528   -0.000000645   -0.000000271
     38        1           0.000000029    0.000000206    0.000003605
     39        1          -0.000004128   -0.000002016    0.000001312
     40        1           0.000003494   -0.000001776   -0.000000709
     41        1           0.000002236   -0.000002814    0.000000623
     42        8          -0.000000964   -0.000006397    0.000003093
     43        1          -0.000001436   -0.000003903    0.000002431
     44        1           0.000002564   -0.000002931   -0.000001822
     45        1          -0.000001503    0.000006693    0.000003074
     46        1          -0.000005130   -0.000004671   -0.000000691
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011999 RMS     0.000003746
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jun 30 23:24:09 2021, MaxMem=  4294967296 cpu:         8.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000021337 RMS     0.000003705
 Search for a local minimum.
 Step number   3 out of a maximum of  276
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37045D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.31D-06 DEPred=-6.59D-07 R= 3.51D+00
 TightC=F SS=  1.41D+00  RLast= 2.55D-02 DXNew= 5.0454D-01 7.6614D-02
 Trust test= 3.51D+00 RLast= 2.55D-02 DXMaxT set to 3.00D-01
 ITU=  1  1  0
     Eigenvalues ---    0.00019   0.00039   0.00044   0.00059   0.00069
     Eigenvalues ---    0.00119   0.00128   0.00197   0.00200   0.00250
     Eigenvalues ---    0.00286   0.00296   0.00400   0.00546   0.00662
     Eigenvalues ---    0.00706   0.00751   0.00974   0.01021   0.01142
     Eigenvalues ---    0.01221   0.01241   0.01288   0.01573   0.01616
     Eigenvalues ---    0.01845   0.01992   0.02015   0.02017   0.02203
     Eigenvalues ---    0.02766   0.02842   0.03105   0.03193   0.03350
     Eigenvalues ---    0.03811   0.03827   0.03942   0.03956   0.04079
     Eigenvalues ---    0.04251   0.04315   0.04542   0.04576   0.04599
     Eigenvalues ---    0.04722   0.04725   0.04768   0.04784   0.04863
     Eigenvalues ---    0.04871   0.04923   0.04933   0.05038   0.05045
     Eigenvalues ---    0.05163   0.05241   0.05639   0.05778   0.06011
     Eigenvalues ---    0.06415   0.07284   0.07444   0.08351   0.10710
     Eigenvalues ---    0.11395   0.11896   0.12621   0.12667   0.12965
     Eigenvalues ---    0.13008   0.13553   0.13602   0.14205   0.14438
     Eigenvalues ---    0.14748   0.15123   0.15145   0.15625   0.15737
     Eigenvalues ---    0.15975   0.16067   0.17340   0.17545   0.18485
     Eigenvalues ---    0.18942   0.19447   0.19502   0.21054   0.21224
     Eigenvalues ---    0.24293   0.24415   0.27360   0.27633   0.30362
     Eigenvalues ---    0.30536   0.31165   0.31347   0.31607   0.31689
     Eigenvalues ---    0.34165   0.34223   0.34914   0.34954   0.34994
     Eigenvalues ---    0.35023   0.35184   0.35186   0.35292   0.35294
     Eigenvalues ---    0.35524   0.35554   0.36076   0.36094   0.36190
     Eigenvalues ---    0.36208   0.37082   0.37180   0.46756   0.46810
     Eigenvalues ---    0.47855   0.47875   0.49562   0.50091   0.54001
     Eigenvalues ---    0.54903   0.54966   0.57429   0.57704   0.58097
     Eigenvalues ---    0.80956   0.81230
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2    1
 RFO step:  Lambda=-1.61969404D-08.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  4.46D-06 SmlDif=  1.00D-05
 RMS Error=  0.2882283283D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.74788    0.17049    0.08163
 Iteration  1 RMS(Cart)=  0.00278403 RMS(Int)=  0.00000218
 Iteration  2 RMS(Cart)=  0.00000444 RMS(Int)=  0.00000028
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000028
 ITry= 1 IFail=0 DXMaxC= 2.12D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91542   0.00000   0.00004  -0.00002   0.00002   2.91544
    R2        2.85572   0.00001   0.00002   0.00000   0.00002   2.85574
    R3        2.78497   0.00000   0.00001  -0.00001   0.00000   2.78497
    R4        2.05365   0.00000   0.00000   0.00000   0.00000   2.05364
    R5        2.88144   0.00000  -0.00001   0.00000  -0.00001   2.88143
    R6        2.88288   0.00000   0.00003  -0.00001   0.00001   2.88290
    R7        2.05587   0.00000   0.00001   0.00000   0.00000   2.05587
    R8        2.05252   0.00000   0.00000   0.00000   0.00000   2.05252
    R9        2.05092   0.00000   0.00000   0.00000   0.00000   2.05092
   R10        2.04717   0.00000   0.00001   0.00000   0.00000   2.04718
   R11        2.05342   0.00000   0.00001  -0.00001   0.00000   2.05342
   R12        2.05289   0.00000   0.00000   0.00000   0.00000   2.05289
   R13        2.04969   0.00000   0.00000   0.00000   0.00000   2.04968
   R14        2.29732   0.00000  -0.00001   0.00000  -0.00001   2.29731
   R15        2.45245   0.00001   0.00001   0.00000   0.00001   2.45246
   R16        3.82055   0.00000   0.00002   0.00000   0.00002   3.82057
   R17        1.90397   0.00000   0.00001   0.00000   0.00001   1.90398
   R18        1.90881   0.00000  -0.00001   0.00000   0.00000   1.90881
   R19        3.87520  -0.00001  -0.00011   0.00002  -0.00009   3.87512
   R20        3.86798  -0.00002  -0.00009  -0.00002  -0.00012   3.86786
   R21        3.83074   0.00000  -0.00007   0.00000  -0.00008   3.83066
   R22        4.68271  -0.00001  -0.00095  -0.00003  -0.00098   4.68173
   R23        4.83650   0.00000   0.00034   0.00013   0.00047   4.83696
   R24        2.05561   0.00000   0.00000   0.00000   0.00000   2.05561
   R25        2.05238   0.00000   0.00000   0.00000   0.00000   2.05238
   R26        2.04717   0.00000   0.00000   0.00000   0.00000   2.04716
   R27        2.88122   0.00000  -0.00002   0.00000  -0.00001   2.88120
   R28        2.05089   0.00000   0.00000   0.00000   0.00000   2.05089
   R29        2.88314   0.00000  -0.00001   0.00000  -0.00001   2.88314
   R30        2.91622  -0.00001   0.00003   0.00000   0.00002   2.91624
   R31        2.05318   0.00000   0.00000   0.00000   0.00000   2.05318
   R32        2.05331   0.00000   0.00000  -0.00001  -0.00001   2.05330
   R33        2.04970   0.00000   0.00000   0.00000   0.00000   2.04970
   R34        2.45312   0.00000   0.00001   0.00000   0.00001   2.45313
   R35        1.81658   0.00000   0.00000   0.00000   0.00000   1.81658
   R36        2.78513   0.00000   0.00001   0.00001   0.00002   2.78515
   R37        2.85537   0.00000  -0.00001   0.00001   0.00000   2.85536
   R38        2.05302   0.00001  -0.00001   0.00000  -0.00001   2.05301
   R39        1.90878   0.00000   0.00000  -0.00001  -0.00001   1.90877
   R40        1.90369   0.00001   0.00000   0.00000   0.00000   1.90369
   R41        2.29691   0.00000   0.00001   0.00000   0.00000   2.29691
   R42        1.80212   0.00000   0.00000   0.00000   0.00000   1.80212
   R43        1.80204   0.00000   0.00000   0.00000   0.00000   1.80204
   R44        1.79883   0.00000   0.00000   0.00000   0.00000   1.79883
   R45        1.81714   0.00000  -0.00001   0.00001   0.00000   1.81714
   R46        4.30926   0.00000   0.00041  -0.00010   0.00031   4.30957
   R47        1.81670   0.00000   0.00000   0.00000   0.00000   1.81670
    A1        2.02296   0.00000  -0.00009   0.00004  -0.00005   2.02291
    A2        1.96896   0.00000  -0.00006   0.00001  -0.00005   1.96891
    A3        1.89447   0.00000   0.00003  -0.00001   0.00003   1.89449
    A4        1.87002   0.00000   0.00005  -0.00003   0.00002   1.87005
    A5        1.82335   0.00000   0.00004   0.00000   0.00004   1.82338
    A6        1.87348   0.00000   0.00004  -0.00001   0.00003   1.87351
    A7        1.97210   0.00000  -0.00002   0.00002   0.00000   1.97210
    A8        1.96822   0.00000   0.00001  -0.00001   0.00000   1.96822
    A9        1.80939   0.00000   0.00000  -0.00001  -0.00001   1.80938
   A10        1.94918   0.00000  -0.00002   0.00001  -0.00001   1.94918
   A11        1.86775   0.00000   0.00002   0.00000   0.00003   1.86778
   A12        1.88683   0.00000   0.00000  -0.00001  -0.00001   1.88682
   A13        1.94185   0.00000  -0.00002   0.00001   0.00000   1.94184
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   A26        2.01538   0.00000  -0.00006   0.00002  -0.00004   2.01534
   A27        2.13077   0.00000   0.00002   0.00000   0.00002   2.13079
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   A29        1.90932   0.00001   0.00005   0.00002   0.00007   1.90938
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   A31        1.94994   0.00000   0.00004  -0.00001   0.00003   1.94997
   A32        1.85873   0.00000   0.00000   0.00001   0.00000   1.85873
   A33        1.99728  -0.00001  -0.00006   0.00011   0.00005   1.99734
   A34        1.81754   0.00000  -0.00003  -0.00011  -0.00014   1.81740
   A35        1.40595   0.00001   0.00007  -0.00002   0.00004   1.40599
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   A37        1.48274   0.00000   0.00010   0.00010   0.00020   1.48294
   A38        1.68726  -0.00001  -0.00026  -0.00010  -0.00036   1.68690
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   A56        1.94914   0.00001   0.00003   0.00001   0.00003   1.94918
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   D142      -1.84995   0.00000  -0.00128  -0.00003  -0.00131  -1.85126
   D143      -2.99981  -0.00001   0.00032  -0.00017   0.00015  -2.99966
   D144       0.10621   0.00000   0.00049  -0.00022   0.00028   0.10648
   D145       2.73685   0.00000  -0.00066   0.00018  -0.00049   2.73636
         Item               Value     Threshold  Converged?
 Maximum Force            0.000021     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.021219     0.001800     NO 
 RMS     Displacement     0.002785     0.001200     NO 
 Predicted change in Energy=-1.112626D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jun 30 23:24:14 2021, MaxMem=  4294967296 cpu:        72.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.685326   -1.067177   -0.372100
      2          6           0       -4.011810   -0.729270   -1.083745
      3          6           0       -5.205097   -1.485240   -0.509674
      4          1           0       -5.011964   -2.553291   -0.468650
      5          1           0       -6.069291   -1.327853   -1.147070
      6          1           0       -5.457997   -1.145210    0.487323
      7          6           0       -4.277288    0.771254   -1.156491
      8          1           0       -3.443017    1.325188   -1.578268
      9          1           0       -4.490911    1.182191   -0.173824
     10          1           0       -5.139803    0.960356   -1.786384
     11          6           0       -2.476825   -0.420326    0.977645
     12          8           0       -1.416033    0.074309    1.306201
     13          7           0       -1.501283   -0.753703   -1.191668
     14          1           0       -1.297092   -1.533146   -1.796580
     15          1           0       -1.689184    0.035197   -1.793853
     16         29           0        0.078679   -0.138078   -0.038505
     17          1           0        4.131246   -0.670323   -2.017944
     18          1           0        5.378588   -2.074363   -0.412394
     19          1           0        5.665179   -0.668068    0.604845
     20          6           0        5.469230   -0.992082   -0.410134
     21          6           0        4.222653   -0.331512   -0.988324
     22          1           0        4.499114    1.579149    0.003907
     23          6           0        4.343831    1.189326   -0.998291
     24          1           0        3.468058    1.677662   -1.416813
     25          8           0        3.614753   -0.253980    1.876834
     26          6           0        2.917808   -0.819625   -0.324535
     27          1           0        6.328823   -0.728993   -1.018190
     28          7           0        1.729297   -0.583991   -1.163649
     29          6           0        2.623049   -0.239787    1.039286
     30          8           0        1.524244    0.179122    1.346720
     31          1           0        3.341126    0.098568    2.728255
     32          1           0        5.195808    1.484967   -1.600957
     33          8           0        0.203430   -2.467799    0.794963
     34          8           0       -1.562184    3.883687    1.363328
     35         17           0       -0.018936    2.244371   -0.969103
     36          1           0       -1.315092    4.797170    1.260335
     37          1           0        0.175536   -2.715015    1.715582
     38          1           0        0.195535   -3.284077    0.302035
     39          1           0       -1.094183    3.414842    0.666327
     40          1           0       -3.860513   -1.095383   -2.096979
     41          1           0       -2.664692   -2.134365   -0.167918
     42          8           0       -3.494500   -0.466173    1.781685
     43          1           0       -3.274030   -0.066725    2.627875
     44          1           0        2.991001   -1.890809   -0.158732
     45          1           0        1.860519    0.235520   -1.739362
     46          1           0        1.605410   -1.359566   -1.794495
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542783   0.000000
     3  C    2.557918   1.524789   0.000000
     4  H    2.762444   2.169264   1.086148   0.000000
     5  H    3.481343   2.143721   1.085300   1.754963   0.000000
     6  H    2.903859   2.175481   1.083320   1.759410   1.754503
     7  C    2.555277   1.525562   2.524077   3.473539   2.760002
     8  H    2.784304   2.188350   3.485014   4.328447   3.757909
     9  H    2.891212   2.170524   2.781734   3.783153   3.120707
    10  H    3.483611   2.149629   2.759563   3.754795   2.551190
    11  C    1.511192   2.588620   3.284756   3.615002   4.271280
    12  O    2.393907   3.618790   4.481807   4.794278   5.444025
    13  N    1.473742   2.512965   3.836470   4.010755   4.604165
    14  H    2.042906   2.919597   4.114721   4.074846   4.820570
    15  H    2.056431   2.546223   4.040109   4.415575   4.632663
    16  Cu   2.935002   4.263113   5.473128   5.650922   6.359403
    17  H    7.023671   8.196680   9.492432   9.462778  10.258739
    18  H    8.126670   9.509972  10.600514  10.401735  11.495693
    19  H    8.416926   9.823400  10.957774  10.895312  11.882857
    20  C    8.154991   9.508573  10.686177  10.596991  11.566905
    21  C    6.974319   8.244617   9.510135   9.512335  10.341277
    22  H    7.665547   8.885247  10.189502  10.380798  11.021188
    23  C    7.408979   8.573509   9.928447  10.090520  10.714077
    24  H    6.818336   7.864648   9.276339   9.524219  10.003345
    25  O    6.738694   8.194839   9.219607   9.230838  10.201858
    26  C    5.608802   6.971670   8.152233   8.118353   9.038961
    27  H    9.043599  10.340841  11.569866  11.499717  12.413237
    28  N    4.510977   5.743501   7.023229   7.057320   7.834001
    29  C    5.554766   6.983424   8.076527   8.119088   9.028887
    30  O    4.714667   6.113938   7.176373   7.313252   8.133372
    31  H    6.876721   8.323601   9.275265   9.328808  10.276612
    32  H    8.374712   9.484228  10.871607  11.035771  11.619829
    33  O    3.415947   4.931560   5.649749   5.366970   6.664683
    34  O    5.365092   5.767860   6.753097   7.529397   7.333230
    35  Cl   4.293297   4.979832   6.404478   6.942503   7.028460
    36  H    6.239628   6.580922   7.598272   8.407469   8.118739
    37  H    3.906190   5.414174   5.951077   5.630912   7.008342
    38  H    3.697089   5.113627   5.749913   5.314700   6.721217
    39  H    4.868117   5.361806   6.503337   7.228817   7.108676
    40  H    2.087359   1.087922   2.116467   2.470383   2.415589
    41  H    1.086741   2.151223   2.644204   2.403252   3.633248
    42  O    2.377973   2.923614   3.035616   3.423853   3.993701
    43  H    3.216726   3.841798   3.947837   4.334962   4.863552
    44  H    5.739738   7.158505   8.213627   8.036316   9.131409
    45  H    4.922513   5.987062   7.375369   7.524839   8.104125
    46  H    4.529804   5.696982   6.931779   6.853647   7.702026
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.787299   0.000000
     8  H    3.798642   1.086622   0.000000
     9  H    2.605604   1.086342   1.758121   0.000000
    10  H    3.115189   1.084646   1.747998   1.752319   0.000000
    11  C    3.106969   3.035798   3.242382   2.819660   4.078920
    12  O    4.300611   3.838927   3.740792   3.587861   4.920937
    13  N    4.316002   3.167481   2.870815   3.704263   4.065773
    14  H    4.762336   3.821196   3.580884   4.495206   4.580839
    15  H    4.560820   2.765192   2.187803   3.433622   3.572498
    16  Cu   5.652043   4.588161   4.112707   4.758421   5.611968
    17  H    9.922472   8.574595   7.845051   9.009671   9.416213
    18  H   10.913496  10.093917   9.525593  10.395627  11.033309
    19  H   11.134025  10.199343   9.575922  10.352581  11.185587
    20  C   10.965089   9.932826   9.282372  10.197437  10.874634
    21  C    9.826222   8.572828   7.864807   8.881492   9.484799
    22  H   10.334403   8.889570   8.102173   9.000539   9.823277
    23  C   10.184937   8.632700   7.809599   8.873131   9.519077
    24  H    9.553471   7.802547   6.921941   8.070669   8.645599
    25  O    9.221704   8.516835   8.015211   8.483488   9.567446
    26  C    8.421356   7.415690   6.828775   7.675878   8.380360
    27  H   11.889866  10.712584  10.001109  11.019628  11.617805
    28  N    7.395801   6.157580   5.528987   6.541417   7.068050
    29  C    8.150322   7.311517   6.789542   7.355411   8.347851
    30  O    7.158499   6.346216   5.877304   6.284925   7.405146
    31  H    9.164787   8.578111   8.128673   8.422416   9.646284
    32  H   11.170600   9.510335   8.640332   9.795963  10.350577
    33  O    5.821997   5.863145   5.771963   6.024767   6.853156
    34  O    6.421413   4.838235   4.328560   4.270639   5.591592
    35  Cl   6.572201   4.509850   3.597264   4.664681   5.342277
    36  H    7.285128   5.551906   4.963908   5.021027   6.215469
    37  H    5.975750   6.342752   6.345597   6.366615   7.350166
    38  H    6.047438   6.211211   6.166030   6.491284   7.130395
    39  H    6.314190   4.521436   3.862885   4.150704   5.329853
    40  H    3.038595   2.131326   2.510484   3.046846   2.441130
    41  H    3.034851   3.467039   3.816200   3.786114   4.280526
    42  O    2.447813   3.282813   3.808006   2.744805   4.180086
    43  H    3.242654   4.003768   4.433691   3.300017   4.901192
    44  H    8.506402   7.804494   7.331733   8.088421   8.768601
    45  H    7.773366   6.188653   5.416717   6.609671   7.037905
    46  H    7.425925   6.289164   5.721999   6.800899   7.133022
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215686   0.000000
    13  N    2.401821   2.632912   0.000000
    14  H    3.213482   3.496471   1.007544   0.000000
    15  H    2.917033   3.112311   1.010098   1.616615   0.000000
    16  Cu   2.764566   2.021758   2.050624   2.632449   2.497321
    17  H    7.259659   6.509741   5.693423   5.500937   5.867315
    18  H    8.147120   7.330569   7.048690   6.839122   7.504137
    19  H    8.154299   7.154480   7.388705   7.415417   7.767560
    20  C    8.086571   7.175643   7.018239   6.928066   7.362940
    21  C    6.982545   6.101174   5.743086   5.706557   5.977723
    22  H    7.321871   6.240952   6.548004   6.820860   6.626520
    23  C    7.281254   6.303173   6.162638   6.314201   6.193723
    24  H    6.743636   5.817207   5.536838   5.758487   5.425588
    25  O    6.159832   5.073678   5.986589   6.265497   6.456726
    26  C    5.563918   4.715994   4.503846   4.521218   4.910601
    27  H    9.034272   8.125939   7.832066   7.707602   8.091605
    28  N    4.722646   4.052977   3.235155   3.234273   3.530802
    29  C    5.103441   4.060060   4.717136   5.008234   5.166976
    30  O    4.062525   2.942424   4.058003   4.557646   4.495557
    31  H    6.097740   4.965218   6.288170   6.682042   6.764429
    32  H    8.315565   7.359210   7.073202   7.162752   7.038619
    33  O    3.377764   3.057179   3.129037   3.137075   4.068040
    34  O    4.416996   3.812609   5.295007   6.276733   4.979437
    35  Cl   4.114810   3.440648   3.351915   4.072842   2.889705
    36  H    5.352738   4.724162   6.071176   7.029791   5.669603
    37  H    3.584015   3.237439   3.887231   3.987571   4.832906
    38  H    3.974799   3.858013   3.393100   3.114141   4.354594
    39  H    4.088660   3.416458   4.581991   5.530793   4.222382
    40  H    3.438548   4.350322   2.549961   2.617825   2.466732
    41  H    2.070155   2.934352   2.075527   2.210053   2.881368
    42  O    1.297784   2.199597   3.591158   4.332553   4.036707
    43  H    1.866502   2.284483   4.266554   5.063050   4.698277
    44  H    5.775015   5.042784   4.747692   4.604151   5.318576
    45  H    5.159924   4.476298   3.546864   3.619663   3.555769
    46  H    5.023105   4.560640   3.222113   2.907688   3.577669
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.541450   0.000000
    18  H    5.654912   2.470826   0.000000
    19  H    5.648342   3.038417   1.759140   0.000000
    20  C    5.470419   2.116314   1.086072   1.083311   0.000000
    21  C    4.255831   1.087780   2.169195   2.175393   1.524667
    22  H    4.742459   3.046856   3.780864   2.602079   2.779170
    23  C    4.568886   2.131474   3.473566   2.786739   2.524083
    24  H    4.084671   2.512809   4.328588   3.796957   3.485058
    25  O    4.023155   3.950874   3.415475   2.448198   3.035474
    26  C    2.933765   2.088625   2.763607   2.904266   2.558676
    27  H    6.353996   2.415014   1.754980   1.754530   1.085286
    28  N    2.046785   2.550810   4.012844   4.315763   3.836851
    29  C    2.765103   3.436084   3.614697   3.102695   3.281389
    30  O    2.027097   4.340390   4.798817   4.291323   4.474503
    31  H    4.284218   4.872565   4.328574   3.240035   3.945609
    32  H    5.591113   2.439763   3.756983   3.117920   2.761991
    33  O    2.477465   5.154716   5.328673   5.753770   5.599879
    34  O    4.564226   8.036613   9.318040   8.574879   8.738368
    35  Cl   2.559611   5.178756   6.935031   6.577900   6.395862
    36  H    5.290204   8.384700   9.737625   8.889470   9.073750
    37  H    3.118783   5.810992   5.657779   5.963213   5.959058
    38  H    3.166533   5.263443   5.370089   6.070602   5.794160
    39  H    3.807313   7.155347   8.555219   7.897018   7.978605
    40  H    4.546535   8.003445   9.442310   9.910664   9.481574
    41  H    3.395290   7.193802   8.047219   8.493171   8.217310
    42  O    4.023474   8.522374   9.280729   9.237176   9.242787
    43  H    4.284312   8.762766   9.388378   9.184972   9.302171
    44  H    3.401197   2.499282   2.408029   3.037988   2.648118
    45  H    2.491475   2.460560   4.412846   4.559299   4.036911
    46  H    2.628012   2.627704   4.081422   4.766206   4.120753
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170617   0.000000
    23  C    1.525691   1.086497   0.000000
    24  H    2.188561   1.758188   1.086559   0.000000
    25  O    2.929963   2.765920   3.298640   3.821108   0.000000
    26  C    1.543208   2.891802   2.554089   2.780699   2.377333
    27  H    2.143556   3.117697   2.760531   3.759635   3.996620
    28  N    2.512233   3.703275   3.163508   2.863993   3.592825
    29  C    2.584251   2.810722   3.025752   3.228479   1.298139
    30  O    3.604801   3.551489   3.803901   3.696100   2.199733
    31  H    3.843829   3.309853   4.010276   4.437481   0.961291
    32  H    2.149871   1.752096   1.084654   1.748187   4.197464
    33  O    4.888557   5.954532   5.808032   5.721416   4.208154
    34  O    7.534090   6.625576   6.907810   6.156222   6.647154
    35  Cl   4.962522   4.669266   4.488620   3.561002   5.248315
    36  H    7.875689   6.763081   7.081055   6.306899   7.085023
    37  H    5.419535   6.329534   6.323264   6.320460   4.232128
    38  H    5.157553   6.500819   6.237832   6.187302   4.832446
    39  H    6.711318   5.923980   6.107034   5.307665   6.090949
    40  H    8.194523   9.024977   8.587100   7.865136   8.507570
    41  H    7.166511   8.070925   7.801016   7.328159   6.866462
    42  O    8.200337   8.440479   8.479880   7.956358   7.113055
    43  H    8.327501   8.367549   8.529862   8.053455   6.932132
    44  H    2.153275   3.787012   3.467309   3.813703   2.685480
    45  H    2.542688   3.436060   2.761480   2.183574   4.048928
    46  H    2.925196   4.499313   3.824885   3.582856   4.328792
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.482009   0.000000
    28  N    1.473837   4.604109   0.000000
    29  C    1.510994   4.266766   2.402122   0.000000
    30  O    2.394287   5.431523   2.631795   1.215472   0.000000
    31  H    3.215867   4.862822   4.267411   1.866209   2.283897
    32  H    3.482769   2.554400   4.060606   4.069982   4.886145
    33  O    3.367135   6.620529   3.116595   3.298224   3.009182
    34  O    6.711211   9.445445   6.097508   5.884235   4.821838
    35  Cl   4.292786   7.009803   3.330735   4.145450   3.465501
    36  H    7.209552   9.703586   6.640850   6.397558   5.421777
    37  H    3.908278   7.020024   3.904537   3.546047   3.214203
    38  H    3.725169   6.774118   3.433820   3.962835   3.853646
    39  H    5.916806   8.666601   5.226042   5.226205   4.217698
    40  H    7.011651  10.252833   5.690220   7.252915   6.517595
    41  H    5.737367   9.142283   4.764691   5.745170   5.019317
    42  O    6.758608  10.217927   5.998077   6.166588   5.078719
    43  H    6.900902  10.293064   6.298928   6.109755   4.972447
    44  H    1.086408   3.637243   2.075941   2.072802   2.949979
    45  H    2.057407   4.627754   1.010080   2.920317   3.104861
    46  H    2.043210   4.828136   1.007389   3.212446   3.498769
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.909585   0.000000
    33  O    4.490990   6.803574   0.000000
    34  O    6.342917   7.759594   6.616783   0.000000
    35  Cl   5.437365   5.307493   5.036460   3.241790   0.000000
    36  H    6.775840   7.845349   7.436549   0.951900   3.628663
    37  H    4.354620   7.337739   0.953642   6.832761   5.642771
    38  H    5.217622   7.167140   0.953598   7.456055   5.676754
    39  H    5.909415   6.959093   6.025431   0.961588   2.280524
    40  H    8.750543   9.429803   5.173248   6.484380   5.213807
    41  H    7.031619   8.771581   3.043756   6.306916   5.178345
    42  O    6.923922   9.527363   4.319122   4.778090   5.195520
    43  H    6.617982   9.593171   4.606241   4.487232   5.373551
    44  H    3.523479   4.282177   3.002167   7.509525   5.178430
    45  H    4.708561   3.564326   4.059148   5.886485   2.856770
    46  H    5.059065   4.584733   3.146271   6.891822   4.038334
                   36         37         38         39         40
    36  H    0.000000
    37  H    7.672167   0.000000
    38  H    8.276889   1.523925   0.000000
    39  H    1.520683   6.347304   6.831661   0.000000
    40  H    7.243819   5.783470   5.195881   5.969135   0.000000
    41  H    7.204687   3.457112   3.118267   5.827192   2.496147
    42  O    5.720524   4.304744   4.873018   4.697640   3.946379
    43  H    5.418956   4.443560   5.272454   4.552001   4.870970
    44  H    8.079929   3.481267   3.157236   6.746805   7.164688
    45  H    6.315959   4.845767   4.396252   4.962428   5.884676
    46  H    7.467712   4.025223   3.175993   6.011524   5.480658
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.696739   0.000000
    43  H    3.530282   0.961355   0.000000
    44  H    5.660943   6.917841   7.095286   0.000000
    45  H    5.344467   6.447199   6.747422   2.880564   0.000000
    46  H    4.634635   6.292559   6.711016   2.208574   1.616298
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.32D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.683936   -1.078750   -0.368266
      2          6           0       -4.010585   -0.745914   -1.081991
      3          6           0       -5.203040   -1.501049   -0.505102
      4          1           0       -5.008389   -2.568629   -0.459255
      5          1           0       -6.067173   -1.347737   -1.143574
      6          1           0       -5.456879   -1.156967    0.490264
      7          6           0       -4.278189    0.753888   -1.161511
      8          1           0       -3.444526    1.307148   -1.585370
      9          1           0       -4.492845    1.168871   -0.180771
     10          1           0       -5.140691    0.938951   -1.792619
     11          6           0       -2.476974   -0.425619    0.978689
     12          8           0       -1.417043    0.071997    1.305519
     13          7           0       -1.499976   -0.767207   -1.188690
     14          1           0       -1.294391   -1.549031   -1.790048
     15          1           0       -1.688742    0.018743   -1.794452
     16         29           0        0.078578   -0.144198   -0.037568
     17          1           0        4.132798   -0.679375   -2.012828
     18          1           0        5.381436   -2.074481   -0.400512
     19          1           0        5.665545   -0.663277    0.610606
     20          6           0        5.470520   -0.992072   -0.403012
     21          6           0        4.223254   -0.335870   -0.984680
     22          1           0        4.496518    1.579570   -0.000811
     23          6           0        4.342247    1.185082   -1.001339
     24          1           0        3.465961    1.670295   -1.422412
     25          8           0        3.613952   -0.246507    1.879836
     26          6           0        2.918814   -0.822914   -0.319312
     27          1           0        6.330007   -0.730443   -1.011848
     28          7           0        1.730343   -0.592717   -1.159991
     29          6           0        2.622606   -0.237459    1.041793
     30          8           0        1.523062    0.181226    1.346878
     31          1           0        3.339435    0.109419    2.729563
     32          1           0        5.194069    1.479275   -1.604933
     33          8           0        0.206308   -2.470017    0.806281
     34          8           0       -1.568702    3.881376    1.345682
     35         17           0       -0.022046    2.233958   -0.978768
     36          1           0       -1.322879    4.794749    1.238749
     37          1           0        0.178354   -2.713187    1.727975
     38          1           0        0.199808   -3.288484    0.316975
     39          1           0       -1.099713    3.410120    0.650976
     40          1           0       -3.858305   -1.116299   -2.093525
     41          1           0       -2.661858   -2.144991   -0.159343
     42          8           0       -3.494944   -0.469366    1.782473
     43          1           0       -3.275430   -0.065852    2.626980
     44          1           0        2.993474   -1.893245   -0.148727
     45          1           0        1.860645    0.224421   -1.739274
     46          1           0        1.607857   -1.371260   -1.787445
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4440827      0.1539926      0.1408281
 Leave Link  202 at Wed Jun 30 23:24:15 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2595.7060408314 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3251
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     205
 GePol: Fraction of low-weight points (<1% of avg)   =       6.31%
 GePol: Cavity surface area                          =    427.865 Ang**2
 GePol: Cavity volume                                =    461.795 Ang**3
 Leave Link  301 at Wed Jun 30 23:24:15 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.45D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   654   658   658   658   658 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Wed Jun 30 23:24:18 2021, MaxMem=  4294967296 cpu:        40.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jun 30 23:24:18 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27629.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000371   -0.000089    0.000287 Ang=   0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73906585115    
 Leave Link  401 at Wed Jun 30 23:24:29 2021, MaxMem=  4294967296 cpu:       157.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    31707003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   3232.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.93D-15 for   3246   1843.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   3232.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.57D-10 for   2785   2752.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    141.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.57D-15 for   2855   1413.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    103.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.17D-16 for   3246   1824.
 E= -3057.95903767796    
 DIIS: error= 7.93D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.95903767796     IErMin= 1 ErrMin= 7.93D-05
 ErrMax= 7.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-05 BMatP= 3.23D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 RMSDP=7.49D-05 MaxDP=1.73D-02              OVMax= 7.01D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.42D-05    CP:  1.00D+00
 E= -3057.95904857140     Delta-E=       -0.000010893444 Rises=F Damp=F
 DIIS: error= 1.42D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.95904857140     IErMin= 2 ErrMin= 1.42D-05
 ErrMax= 1.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-07 BMatP= 3.23D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D+00 0.110D+01
 Coeff:     -0.102D+00 0.110D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.06D-06 MaxDP=1.01D-03 DE=-1.09D-05 OVMax= 1.72D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.39D-06    CP:  1.00D+00  1.06D+00
 E= -3057.95904887197     Delta-E=       -0.000000300562 Rises=F Damp=F
 DIIS: error= 9.73D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.95904887197     IErMin= 3 ErrMin= 9.73D-06
 ErrMax= 9.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 8.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.618D-01 0.519D+00 0.543D+00
 Coeff:     -0.618D-01 0.519D+00 0.543D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.81D-06 MaxDP=4.62D-04 DE=-3.01D-07 OVMax= 6.23D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.63D-06    CP:  1.00D+00  1.07D+00  9.78D-01
 E= -3057.95904895162     Delta-E=       -0.000000079652 Rises=F Damp=F
 DIIS: error= 3.58D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.95904895162     IErMin= 4 ErrMin= 3.58D-06
 ErrMax= 3.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-08 BMatP= 4.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-02-0.210D-01 0.186D+00 0.838D+00
 Coeff:     -0.291D-02-0.210D-01 0.186D+00 0.838D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.16D-07 MaxDP=1.15D-04 DE=-7.97D-08 OVMax= 2.85D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.78D-07    CP:  1.00D+00  1.07D+00  1.03D+00  9.60D-01
 E= -3057.95904895988     Delta-E=       -0.000000008260 Rises=F Damp=F
 DIIS: error= 3.10D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.95904895988     IErMin= 5 ErrMin= 3.10D-06
 ErrMax= 3.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-09 BMatP= 3.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-02-0.497D-01 0.565D-01 0.429D+00 0.561D+00
 Coeff:      0.300D-02-0.497D-01 0.565D-01 0.429D+00 0.561D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.43D-07 MaxDP=3.23D-05 DE=-8.26D-09 OVMax= 1.85D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  1.00D+00  1.07D+00  1.04D+00  9.76D-01  9.84D-01
 E= -3057.95904896203     Delta-E=       -0.000000002154 Rises=F Damp=F
 DIIS: error= 2.93D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.95904896203     IErMin= 6 ErrMin= 2.93D-06
 ErrMax= 2.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 7.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-02-0.974D-02-0.114D-01-0.767D-02 0.136D+00 0.892D+00
 Coeff:      0.109D-02-0.974D-02-0.114D-01-0.767D-02 0.136D+00 0.892D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.82D-08 MaxDP=1.33D-05 DE=-2.15D-09 OVMax= 2.48D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.34D-08    CP:  1.00D+00  1.07D+00  1.04D+00  9.89D-01  1.02D+00
                    CP:  1.22D+00
 E= -3057.95904896391     Delta-E=       -0.000000001884 Rises=F Damp=F
 DIIS: error= 2.66D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.95904896391     IErMin= 7 ErrMin= 2.66D-06
 ErrMax= 2.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.605D-03 0.139D-01-0.249D-01-0.159D+00-0.155D+00 0.389D+00
 Coeff-Com:  0.936D+00
 Coeff:     -0.605D-03 0.139D-01-0.249D-01-0.159D+00-0.155D+00 0.389D+00
 Coeff:      0.936D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.75D-08 MaxDP=7.73D-06 DE=-1.88D-09 OVMax= 3.06D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.95D-08    CP:  1.00D+00  1.07D+00  1.04D+00  9.86D-01  1.10D+00
                    CP:  1.40D+00  1.47D+00
 E= -3057.95904896552     Delta-E=       -0.000000001607 Rises=F Damp=F
 DIIS: error= 2.29D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.95904896552     IErMin= 8 ErrMin= 2.29D-06
 ErrMax= 2.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-02 0.230D-01-0.323D-02-0.103D+00-0.281D+00-0.870D+00
 Coeff-Com:  0.633D+00 0.160D+01
 Coeff:     -0.183D-02 0.230D-01-0.323D-02-0.103D+00-0.281D+00-0.870D+00
 Coeff:      0.633D+00 0.160D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=1.78D-05 DE=-1.61D-09 OVMax= 7.06D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.11D-08    CP:  1.00D+00  1.07D+00  1.03D+00  9.85D-01  1.20D+00
                    CP:  1.80D+00  2.40D+00  2.75D+00
 E= -3057.95904896868     Delta-E=       -0.000000003158 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.95904896868     IErMin= 9 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-10 BMatP= 7.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-03-0.273D-02 0.208D-01 0.982D-01 0.186D-01-0.726D+00
 Coeff-Com: -0.529D+00 0.605D+00 0.152D+01
 Coeff:     -0.243D-03-0.273D-02 0.208D-01 0.982D-01 0.186D-01-0.726D+00
 Coeff:     -0.529D+00 0.605D+00 0.152D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.83D-07 MaxDP=2.12D-05 DE=-3.16D-09 OVMax= 8.38D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.07D+00  1.03D+00  9.83D-01  1.23D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  2.03D+00
 E= -3057.95904897049     Delta-E=       -0.000000001814 Rises=F Damp=F
 DIIS: error= 4.55D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.95904897049     IErMin=10 ErrMin= 4.55D-07
 ErrMax= 4.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-11 BMatP= 3.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-03-0.978D-02 0.941D-02 0.757D-01 0.109D+00 0.285D-01
 Coeff-Com: -0.441D+00-0.340D+00 0.599D+00 0.968D+00
 Coeff:      0.578D-03-0.978D-02 0.941D-02 0.757D-01 0.109D+00 0.285D-01
 Coeff:     -0.441D+00-0.340D+00 0.599D+00 0.968D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.01D-08 MaxDP=8.63D-06 DE=-1.81D-09 OVMax= 3.43D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.00D-08    CP:  1.00D+00  1.07D+00  1.04D+00  9.77D-01  1.22D+00
                    CP:  2.09D+00  3.00D+00  3.00D+00  2.51D+00  1.51D+00
 E= -3057.95904897081     Delta-E=       -0.000000000316 Rises=F Damp=F
 DIIS: error= 6.92D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.95904897081     IErMin=11 ErrMin= 6.92D-08
 ErrMax= 6.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-12 BMatP= 6.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-03-0.199D-02-0.892D-04 0.614D-02 0.216D-01 0.886D-01
 Coeff-Com: -0.380D-01-0.138D+00-0.503D-01 0.213D+00 0.899D+00
 Coeff:      0.164D-03-0.199D-02-0.892D-04 0.614D-02 0.216D-01 0.886D-01
 Coeff:     -0.380D-01-0.138D+00-0.503D-01 0.213D+00 0.899D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=3.49D-06 DE=-3.16D-10 OVMax= 4.52D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  1.07D+00  1.04D+00  9.75D-01  1.24D+00
                    CP:  2.09D+00  3.00D+00  3.00D+00  2.61D+00  1.58D+00
                    CP:  1.00D+00
 E= -3057.95904897067     Delta-E=        0.000000000136 Rises=F Damp=F
 DIIS: error= 5.32D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -3057.95904897081     IErMin=12 ErrMin= 5.32D-08
 ErrMax= 5.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 6.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.365D-04 0.929D-03-0.163D-02-0.105D-01-0.105D-01 0.269D-01
 Coeff-Com:  0.628D-01 0.662D-02-0.121D+00-0.896D-01 0.348D+00 0.788D+00
 Coeff:     -0.365D-04 0.929D-03-0.163D-02-0.105D-01-0.105D-01 0.269D-01
 Coeff:      0.628D-01 0.662D-02-0.121D+00-0.896D-01 0.348D+00 0.788D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.87D-09 MaxDP=1.45D-06 DE= 1.36D-10 OVMax= 9.55D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.35D-09    CP:  1.00D+00  1.07D+00  1.04D+00  9.76D-01  1.24D+00
                    CP:  2.09D+00  3.00D+00  3.00D+00  2.63D+00  1.60D+00
                    CP:  1.05D+00  1.12D+00
 E= -3057.95904897068     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 4.47D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -3057.95904897081     IErMin=13 ErrMin= 4.47D-08
 ErrMax= 4.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-13 BMatP= 1.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-04 0.375D-03-0.220D-03-0.214D-02-0.396D-02-0.851D-02
 Coeff-Com:  0.151D-01 0.167D-01-0.895D-02-0.408D-01-0.634D-01 0.113D+00
 Coeff-Com:  0.982D+00
 Coeff:     -0.250D-04 0.375D-03-0.220D-03-0.214D-02-0.396D-02-0.851D-02
 Coeff:      0.151D-01 0.167D-01-0.895D-02-0.408D-01-0.634D-01 0.113D+00
 Coeff:      0.982D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.65D-09 MaxDP=4.88D-07 DE=-1.09D-11 OVMax= 6.69D-07

 Error on total polarization charges =  0.01600
 SCF Done:  E(UBHandHLYP) =  -3057.95904897     A.U. after   13 cycles
            NFock= 13  Conv=0.27D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053133186007D+03 PE=-1.242726167525D+04 EE= 3.720463399440D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Wed Jun 30 23:33:04 2021, MaxMem=  4294967296 cpu:      8180.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.10991647D+03


 **** Warning!!: The largest beta MO coefficient is  0.11190754D+03

 Leave Link  801 at Wed Jun 30 23:33:04 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Wed Jun 30 23:33:08 2021, MaxMem=  4294967296 cpu:        56.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jun 30 23:33:08 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     278
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jun 30 23:53:51 2021, MaxMem=  4294967296 cpu:     19831.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.16D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.35D+01 6.11D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.37D-01 8.47D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.09D-03 3.02D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.10D-05 3.76D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.94D-07 5.32D-05.
    120 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.96D-09 3.41D-06.
     42 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.43D-11 3.20D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.26D-13 2.61D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 7.33D-15 4.07D-09.
      1 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 3.72D-16 1.20D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.66D-14
 Solved reduced A of dimension   997 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      236.17 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 02:13:25 2021, MaxMem=  4294967296 cpu:    133225.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     278
 Leave Link  701 at Thu Jul  1 02:13:57 2021, MaxMem=  4294967296 cpu:       492.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 02:13:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 02:27:15 2021, MaxMem=  4294967296 cpu:     12679.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.03599544D+00-6.40533491D+00-2.18878385D-01
 Polarizability= 2.64965491D+02 4.81189768D-01 2.20803788D+02
                -7.88282428D-01 1.64248201D+00 2.22728704D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000941   -0.000002619   -0.000000356
      2        6           0.000000406   -0.000003413    0.000000166
      3        6           0.000001226   -0.000004775    0.000000472
      4        1           0.000002222   -0.000004800   -0.000000298
      5        1           0.000000903   -0.000005587    0.000000546
      6        1           0.000000959   -0.000005418    0.000000461
      7        6          -0.000003463   -0.000005027    0.000000837
      8        1          -0.000002179   -0.000001861   -0.000000194
      9        1          -0.000001037   -0.000004248    0.000001131
     10        1          -0.000001293   -0.000004176    0.000001166
     11        6           0.000004681   -0.000003083    0.000001538
     12        8           0.000000185   -0.000003073    0.000000910
     13        7          -0.000000546   -0.000000217    0.000000891
     14        1          -0.000000625   -0.000000611    0.000001088
     15        1          -0.000000700   -0.000000717    0.000000093
     16       29          -0.000000192    0.000000654    0.000000069
     17        1           0.000000236    0.000004613   -0.000000641
     18        1           0.000002071    0.000005163   -0.000001515
     19        1           0.000000485    0.000004969   -0.000000941
     20        6           0.000000760    0.000005248   -0.000001025
     21        6           0.000000197    0.000003435   -0.000001482
     22        1          -0.000001776    0.000004501    0.000000482
     23        6          -0.000000639    0.000004559   -0.000000701
     24        1          -0.000002502    0.000003827    0.000000182
     25        8           0.000000680    0.000002411   -0.000001286
     26        6           0.000000571    0.000003467   -0.000000518
     27        1           0.000000354    0.000006363   -0.000001262
     28        7           0.000001396    0.000003210   -0.000001051
     29        6          -0.000000184    0.000002084   -0.000000158
     30        8          -0.000000352    0.000000756    0.000000435
     31        1           0.000000111    0.000002060   -0.000000537
     32        1          -0.000001997    0.000005433    0.000000004
     33        8           0.000001466   -0.000001474    0.000000169
     34        8          -0.000004081   -0.000002158    0.000001479
     35       17          -0.000001917   -0.000000587    0.000001143
     36        1          -0.000004499   -0.000001791    0.000001989
     37        1           0.000002530   -0.000000599   -0.000001202
     38        1           0.000003629    0.000000162   -0.000002123
     39        1          -0.000003120   -0.000001034    0.000001580
     40        1           0.000000409   -0.000003385    0.000000045
     41        1           0.000001656   -0.000002794   -0.000000050
     42        8           0.000000638   -0.000003821    0.000000059
     43        1           0.000000524   -0.000004274    0.000000215
     44        1           0.000000957    0.000003926   -0.000001011
     45        1          -0.000000458    0.000001827   -0.000000352
     46        1           0.000001365    0.000002873   -0.000000446
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000006363 RMS     0.000002358
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 02:27:16 2021, MaxMem=  4294967296 cpu:         7.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000004530 RMS     0.000000780
 Search for a local minimum.
 Step number   4 out of a maximum of  276
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .77962D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.98D-07 DEPred=-1.11D-07 R=-5.37D+00
 Trust test=-5.37D+00 RLast= 1.24D-02 DXMaxT set to 1.50D-01
 ITU= -1  1  1  0
     Eigenvalues ---    0.00020   0.00037   0.00045   0.00060   0.00068
     Eigenvalues ---    0.00119   0.00128   0.00197   0.00201   0.00249
     Eigenvalues ---    0.00286   0.00297   0.00400   0.00547   0.00659
     Eigenvalues ---    0.00703   0.00747   0.00970   0.01018   0.01140
     Eigenvalues ---    0.01218   0.01246   0.01282   0.01571   0.01620
     Eigenvalues ---    0.01829   0.01990   0.02013   0.02018   0.02203
     Eigenvalues ---    0.02766   0.02844   0.03104   0.03202   0.03349
     Eigenvalues ---    0.03812   0.03828   0.03943   0.03957   0.04079
     Eigenvalues ---    0.04252   0.04317   0.04543   0.04575   0.04600
     Eigenvalues ---    0.04722   0.04725   0.04768   0.04784   0.04863
     Eigenvalues ---    0.04871   0.04924   0.04932   0.05039   0.05046
     Eigenvalues ---    0.05168   0.05241   0.05639   0.05777   0.06013
     Eigenvalues ---    0.06420   0.07285   0.07444   0.08354   0.10709
     Eigenvalues ---    0.11394   0.11893   0.12622   0.12667   0.12966
     Eigenvalues ---    0.13008   0.13555   0.13598   0.14209   0.14436
     Eigenvalues ---    0.14747   0.15122   0.15147   0.15626   0.15736
     Eigenvalues ---    0.15973   0.16066   0.17339   0.17542   0.18512
     Eigenvalues ---    0.18936   0.19447   0.19500   0.21055   0.21223
     Eigenvalues ---    0.24293   0.24410   0.27365   0.27632   0.30363
     Eigenvalues ---    0.30534   0.31165   0.31349   0.31608   0.31685
     Eigenvalues ---    0.34166   0.34221   0.34917   0.34954   0.34995
     Eigenvalues ---    0.35022   0.35183   0.35186   0.35292   0.35294
     Eigenvalues ---    0.35522   0.35557   0.36078   0.36094   0.36191
     Eigenvalues ---    0.36208   0.37083   0.37175   0.46756   0.46808
     Eigenvalues ---    0.47848   0.47872   0.49562   0.50091   0.54002
     Eigenvalues ---    0.54902   0.54967   0.57427   0.57702   0.58096
     Eigenvalues ---    0.80957   0.81231
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2    1
 RFO step:  Lambda=-6.21153000D-10.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  4.46D-06 SmlDif=  1.00D-05
 RMS Error=  0.6222116185D-05 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.84608    0.12416    0.04290   -0.01314
 Iteration  1 RMS(Cart)=  0.00067332 RMS(Int)=  0.00000011
 Iteration  2 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000004
 ITry= 1 IFail=0 DXMaxC= 2.95D-03 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91544   0.00000  -0.00001   0.00000  -0.00001   2.91543
    R2        2.85574   0.00000   0.00000   0.00000   0.00000   2.85574
    R3        2.78497   0.00000   0.00000   0.00000  -0.00001   2.78496
    R4        2.05364   0.00000   0.00000   0.00000   0.00001   2.05365
    R5        2.88143   0.00000   0.00000   0.00000   0.00001   2.88144
    R6        2.88290   0.00000   0.00000   0.00000  -0.00001   2.88289
    R7        2.05587   0.00000   0.00000   0.00000   0.00000   2.05587
    R8        2.05252   0.00000   0.00000   0.00000   0.00000   2.05252
    R9        2.05092   0.00000   0.00000   0.00000   0.00000   2.05092
   R10        2.04718   0.00000   0.00000   0.00000   0.00000   2.04718
   R11        2.05342   0.00000   0.00000   0.00000   0.00000   2.05342
   R12        2.05289   0.00000   0.00000   0.00000   0.00000   2.05289
   R13        2.04968   0.00000   0.00000   0.00000   0.00000   2.04968
   R14        2.29731   0.00000   0.00000   0.00000   0.00000   2.29732
   R15        2.45246   0.00000   0.00000   0.00000   0.00000   2.45245
   R16        3.82057   0.00000  -0.00002   0.00001  -0.00001   3.82056
   R17        1.90398   0.00000   0.00000   0.00000   0.00000   1.90398
   R18        1.90881   0.00000   0.00000   0.00000   0.00000   1.90881
   R19        3.87512   0.00000   0.00004   0.00000   0.00004   3.87515
   R20        3.86786   0.00000   0.00000   0.00000   0.00001   3.86787
   R21        3.83066   0.00000   0.00005  -0.00002   0.00003   3.83069
   R22        4.68173   0.00000   0.00026  -0.00001   0.00025   4.68198
   R23        4.83696   0.00000  -0.00018   0.00002  -0.00016   4.83680
   R24        2.05561   0.00000   0.00000   0.00000   0.00000   2.05561
   R25        2.05238   0.00000   0.00000   0.00000   0.00000   2.05238
   R26        2.04716   0.00000   0.00000   0.00000   0.00000   2.04716
   R27        2.88120   0.00000   0.00000   0.00000   0.00000   2.88120
   R28        2.05089   0.00000   0.00000   0.00000   0.00000   2.05089
   R29        2.88314   0.00000   0.00000   0.00000   0.00000   2.88314
   R30        2.91624   0.00000   0.00000   0.00000   0.00000   2.91624
   R31        2.05318   0.00000   0.00000   0.00000   0.00000   2.05318
   R32        2.05330   0.00000   0.00000   0.00000   0.00000   2.05330
   R33        2.04970   0.00000   0.00000   0.00000   0.00000   2.04970
   R34        2.45313   0.00000   0.00000   0.00000   0.00000   2.45313
   R35        1.81658   0.00000   0.00000   0.00000   0.00000   1.81658
   R36        2.78515   0.00000   0.00000   0.00000   0.00000   2.78515
   R37        2.85536   0.00000   0.00000   0.00000   0.00000   2.85536
   R38        2.05301   0.00000   0.00000   0.00000   0.00000   2.05301
   R39        1.90877   0.00000   0.00000   0.00000   0.00000   1.90878
   R40        1.90369   0.00000   0.00000   0.00000   0.00000   1.90369
   R41        2.29691   0.00000   0.00000   0.00000   0.00000   2.29691
   R42        1.80212   0.00000   0.00000   0.00000   0.00000   1.80212
   R43        1.80204   0.00000   0.00000   0.00000   0.00000   1.80204
   R44        1.79883   0.00000   0.00000   0.00000   0.00000   1.79883
   R45        1.81714   0.00000   0.00000   0.00000   0.00000   1.81714
   R46        4.30957   0.00000  -0.00002  -0.00002  -0.00003   4.30953
   R47        1.81670   0.00000   0.00000   0.00000   0.00000   1.81670
    A1        2.02291   0.00000   0.00005   0.00002   0.00007   2.02298
    A2        1.96891   0.00000   0.00003   0.00001   0.00004   1.96894
    A3        1.89449   0.00000  -0.00001   0.00000  -0.00002   1.89448
    A4        1.87005   0.00000  -0.00002  -0.00001  -0.00003   1.87002
    A5        1.82338   0.00000  -0.00003  -0.00001  -0.00004   1.82334
    A6        1.87351   0.00000  -0.00002  -0.00001  -0.00003   1.87348
    A7        1.97210   0.00000  -0.00001   0.00000  -0.00001   1.97209
    A8        1.96822   0.00000   0.00002   0.00001   0.00003   1.96825
    A9        1.80938   0.00000   0.00000   0.00000   0.00000   1.80938
   A10        1.94918   0.00000   0.00000   0.00000   0.00000   1.94918
   A11        1.86778   0.00000  -0.00001   0.00000  -0.00001   1.86777
   A12        1.88682   0.00000  -0.00001   0.00000  -0.00001   1.88682
   A13        1.94184   0.00000   0.00000   0.00000   0.00000   1.94184
   A14        1.90725   0.00000   0.00000   0.00000   0.00000   1.90725
   A15        1.95365   0.00000   0.00000   0.00000   0.00000   1.95365
   A16        1.88218   0.00000   0.00000   0.00000   0.00000   1.88217
   A17        1.89167   0.00000   0.00000   0.00000   0.00000   1.89167
   A18        1.88504   0.00000   0.00000   0.00000   0.00000   1.88504
   A19        1.96743   0.00000   0.00000   0.00000   0.00000   1.96742
   A20        1.94245   0.00000   0.00001   0.00000   0.00001   1.94246
   A21        1.91512   0.00000   0.00000   0.00000   0.00000   1.91511
   A22        1.88520   0.00000   0.00000   0.00000   0.00001   1.88521
   A23        1.87155   0.00000  -0.00001   0.00000  -0.00002   1.87153
   A24        1.87863   0.00000   0.00000   0.00000   0.00000   1.87863
   A25        2.13642   0.00000  -0.00001  -0.00001  -0.00002   2.13640
   A26        2.01534   0.00000   0.00002   0.00001   0.00002   2.01536
   A27        2.13079   0.00000   0.00000   0.00000   0.00000   2.13079
   A28        2.00712   0.00000   0.00001  -0.00001   0.00000   2.00713
   A29        1.90938   0.00000  -0.00001   0.00000  -0.00001   1.90937
   A30        1.92645   0.00000   0.00001   0.00000   0.00001   1.92646
   A31        1.94997   0.00000  -0.00003  -0.00002  -0.00005   1.94992
   A32        1.85873   0.00000   0.00000   0.00000   0.00000   1.85873
   A33        1.99734   0.00000  -0.00001   0.00003   0.00001   1.99735
   A34        1.81740   0.00000   0.00006  -0.00001   0.00005   1.81744
   A35        1.40599   0.00000  -0.00002  -0.00001  -0.00003   1.40597
   A36        1.62710   0.00000  -0.00006   0.00000  -0.00006   1.62703
   A37        1.48294   0.00000  -0.00002   0.00002   0.00000   1.48294
   A38        1.68690   0.00000   0.00006   0.00002   0.00007   1.68697
   A39        1.82019   0.00000   0.00006   0.00001   0.00007   1.82026
   A40        1.51644   0.00000  -0.00014   0.00002  -0.00012   1.51632
   A41        1.61641   0.00000   0.00015  -0.00001   0.00014   1.61655
   A42        1.40468   0.00000  -0.00002   0.00001  -0.00002   1.40466
   A43        1.51022   0.00000  -0.00005  -0.00002  -0.00006   1.51015
   A44        1.60448   0.00000   0.00001  -0.00003  -0.00001   1.60447
   A45        1.45186   0.00000  -0.00003   0.00000  -0.00003   1.45183
   A46        1.70116   0.00000   0.00003   0.00000   0.00003   1.70119
   A47        1.89136   0.00000   0.00000   0.00000   0.00000   1.89135
   A48        1.94198   0.00000   0.00000   0.00000   0.00000   1.94198
   A49        1.88232   0.00000   0.00000   0.00000   0.00000   1.88231
   A50        1.95369   0.00000   0.00000   0.00000   0.00000   1.95369
   A51        1.88511   0.00000   0.00000   0.00000   0.00000   1.88511
   A52        1.90719   0.00000   0.00000   0.00000   0.00000   1.90719
   A53        1.86785   0.00000   0.00000   0.00000   0.00000   1.86786
   A54        1.88701   0.00000   0.00000   0.00000   0.00000   1.88701
   A55        1.81066   0.00000   0.00001   0.00000   0.00001   1.81066
   A56        1.94918   0.00000   0.00000   0.00000   0.00000   1.94918
   A57        1.97269   0.00000  -0.00001   0.00000   0.00000   1.97269
   A58        1.96628   0.00000   0.00000  -0.00001   0.00000   1.96628
   A59        1.94225   0.00000   0.00000   0.00000   0.00000   1.94225
   A60        1.96763   0.00000  -0.00001   0.00000  -0.00001   1.96763
   A61        1.91529   0.00000   0.00001   0.00000   0.00001   1.91529
   A62        1.88519   0.00000   0.00000   0.00000   0.00000   1.88519
   A63        1.87807   0.00000   0.00000   0.00000   0.00000   1.87808
   A64        1.87191   0.00000   0.00000   0.00000   0.00000   1.87191
   A65        1.92835   0.00000   0.00000   0.00000   0.00000   1.92835
   A66        1.96751   0.00000   0.00002  -0.00001   0.00001   1.96752
   A67        2.01729   0.00000   0.00003  -0.00002   0.00002   2.01731
   A68        1.89710   0.00000   0.00001   0.00000   0.00001   1.89711
   A69        1.87048   0.00000  -0.00001   0.00001  -0.00001   1.87048
   A70        1.87429   0.00000  -0.00003   0.00001  -0.00002   1.87427
   A71        1.82736   0.00000  -0.00003   0.00001  -0.00002   1.82735
   A72        1.95215   0.00000  -0.00003   0.00001  -0.00002   1.95213
   A73        1.81453   0.00000   0.00001  -0.00001   0.00000   1.81453
   A74        1.99632   0.00000   0.00003  -0.00001   0.00002   1.99634
   A75        1.92779   0.00000   0.00001   0.00000   0.00001   1.92780
   A76        1.90987   0.00000  -0.00001   0.00000   0.00000   1.90987
   A77        1.85843   0.00000  -0.00001   0.00000  -0.00001   1.85843
   A78        2.01432   0.00000   0.00001   0.00000   0.00000   2.01432
   A79        2.13080   0.00000   0.00001   0.00000   0.00000   2.13081
   A80        2.13756   0.00000  -0.00001   0.00001  -0.00001   2.13756
   A81        2.00193   0.00000  -0.00002   0.00000  -0.00002   2.00191
   A82        2.17374   0.00000   0.00007   0.00001   0.00008   2.17382
   A83        2.25317   0.00000  -0.00004  -0.00001  -0.00004   2.25312
   A84        1.85133   0.00000   0.00000   0.00000   0.00000   1.85133
   A85        1.83707   0.00000   0.00000   0.00000   0.00000   1.83707
   A86        1.80799   0.00000   0.00015   0.00006   0.00021   1.80821
   A87        1.92924   0.00000   0.00000   0.00000   0.00000   1.92924
   A88        3.22618   0.00000   0.00004   0.00000   0.00004   3.22622
   A89        3.03309   0.00000  -0.00008  -0.00001  -0.00009   3.03300
   A90        3.16984   0.00000   0.00004   0.00004   0.00008   3.16991
   A91        3.11414   0.00000  -0.00004  -0.00004  -0.00009   3.11405
   A92        3.29821   0.00000   0.00009  -0.00001   0.00008   3.29829
   A93        2.97635   0.00000  -0.00017   0.00002  -0.00015   2.97620
   A94        3.15510   0.00000   0.00000   0.00000   0.00000   3.15510
   A95        3.15661   0.00000  -0.00001  -0.00004  -0.00005   3.15656
    D1       -1.34334   0.00000   0.00009   0.00002   0.00011  -1.34323
    D2        0.88773   0.00000   0.00010   0.00003   0.00013   0.88786
    D3        2.92415   0.00000   0.00010   0.00003   0.00013   2.92428
    D4        2.77491   0.00000   0.00005   0.00001   0.00006   2.77497
    D5       -1.27720   0.00000   0.00006   0.00001   0.00007  -1.27713
    D6        0.75922   0.00000   0.00006   0.00002   0.00008   0.75930
    D7        0.70093   0.00000   0.00007   0.00002   0.00009   0.70102
    D8        2.93200   0.00000   0.00008   0.00002   0.00010   2.93210
    D9       -1.31476   0.00000   0.00008   0.00002   0.00010  -1.31466
   D10       -2.38389   0.00000  -0.00027  -0.00015  -0.00042  -2.38432
   D11        0.79521   0.00000  -0.00025  -0.00014  -0.00039   0.79482
   D12       -0.16852   0.00000  -0.00022  -0.00013  -0.00035  -0.16886
   D13        3.01058   0.00000  -0.00019  -0.00012  -0.00031   3.01027
   D14        1.81579   0.00000  -0.00026  -0.00015  -0.00041   1.81538
   D15       -1.28830   0.00000  -0.00023  -0.00014  -0.00037  -1.28867
   D16       -1.49940   0.00000   0.00025   0.00021   0.00046  -1.49894
   D17        0.54036   0.00000   0.00025   0.00021   0.00046   0.54082
   D18        2.55379   0.00000   0.00030   0.00019   0.00049   2.55428
   D19        2.53692   0.00000   0.00019   0.00018   0.00036   2.53729
   D20       -1.70650   0.00000   0.00018   0.00018   0.00036  -1.70614
   D21        0.30693   0.00000   0.00024   0.00016   0.00039   0.30733
   D22        0.58675   0.00000   0.00024   0.00020   0.00044   0.58719
   D23        2.62652   0.00000   0.00023   0.00021   0.00044   2.62695
   D24       -1.64324   0.00000   0.00029   0.00018   0.00047  -1.64277
   D25       -0.90885   0.00000   0.00006   0.00003   0.00009  -0.90876
   D26       -2.98527   0.00000   0.00006   0.00003   0.00009  -2.98518
   D27        1.21059   0.00000   0.00006   0.00003   0.00009   1.21068
   D28        3.13334   0.00000   0.00004   0.00002   0.00006   3.13340
   D29        1.05693   0.00000   0.00004   0.00002   0.00006   1.05699
   D30       -1.03040   0.00000   0.00004   0.00002   0.00006  -1.03034
   D31        1.07165   0.00000   0.00005   0.00002   0.00007   1.07172
   D32       -1.00477   0.00000   0.00005   0.00002   0.00008  -1.00469
   D33       -3.09210   0.00000   0.00005   0.00002   0.00007  -3.09203
   D34        0.91451   0.00000   0.00011   0.00001   0.00012   0.91462
   D35       -1.20676   0.00000   0.00010   0.00001   0.00010  -1.20666
   D36        2.99899   0.00000   0.00009   0.00000   0.00009   2.99908
   D37       -3.12563   0.00000   0.00011   0.00001   0.00013  -3.12550
   D38        1.03629   0.00000   0.00010   0.00001   0.00011   1.03640
   D39       -1.04114   0.00000   0.00009   0.00001   0.00010  -1.04104
   D40       -1.07536   0.00000   0.00010   0.00001   0.00011  -1.07525
   D41        3.08655   0.00000   0.00009   0.00001   0.00010   3.08665
   D42        1.00912   0.00000   0.00008   0.00000   0.00009   1.00921
   D43       -0.06542   0.00000   0.00007   0.00003   0.00011  -0.06531
   D44        3.03621   0.00000   0.00005   0.00002   0.00007   3.03628
   D45        3.10293   0.00000  -0.00003  -0.00002  -0.00005   3.10288
   D46       -0.00129   0.00000  -0.00001   0.00000  -0.00001  -0.00130
   D47        0.19487   0.00000   0.00006   0.00005   0.00011   0.19498
   D48       -2.78148   0.00000   0.00023   0.00003   0.00026  -2.78122
   D49       -1.33528   0.00000   0.00020   0.00003   0.00024  -1.33504
   D50        1.79281   0.00000   0.00020   0.00003   0.00024   1.79305
   D51       -2.44996   0.00000   0.00050  -0.00005   0.00045  -2.44951
   D52        1.74629   0.00000   0.00052  -0.00006   0.00046   1.74675
   D53       -0.32348   0.00000   0.00047  -0.00005   0.00042  -0.32306
   D54       -0.27962   0.00000  -0.00017  -0.00012  -0.00029  -0.27991
   D55        2.70535   0.00000  -0.00026  -0.00011  -0.00037   2.70498
   D56        1.21106   0.00000  -0.00017  -0.00010  -0.00027   1.21079
   D57       -1.96060   0.00000  -0.00021  -0.00014  -0.00035  -1.96095
   D58       -2.46157   0.00000  -0.00012  -0.00013  -0.00024  -2.46181
   D59        0.52341   0.00000  -0.00021  -0.00012  -0.00032   0.52308
   D60       -0.97089   0.00000  -0.00012  -0.00011  -0.00022  -0.97111
   D61        2.14063   0.00000  -0.00015  -0.00015  -0.00030   2.14034
   D62        1.79962   0.00000  -0.00015  -0.00013  -0.00028   1.79934
   D63       -1.49859   0.00000  -0.00024  -0.00012  -0.00036  -1.49895
   D64       -2.99288   0.00000  -0.00015  -0.00011  -0.00026  -2.99314
   D65        0.11864   0.00000  -0.00018  -0.00015  -0.00033   0.11831
   D66        2.45301   0.00000  -0.00044  -0.00006  -0.00050   2.45251
   D67        0.33707   0.00000  -0.00033  -0.00007  -0.00040   0.33667
   D68       -1.73841   0.00000  -0.00041  -0.00009  -0.00050  -1.73891
   D69       -2.67088   0.00000   0.00044  -0.00010   0.00034  -2.67055
   D70        1.53206   0.00000   0.00044  -0.00011   0.00034   1.53240
   D71       -0.48727   0.00000   0.00043  -0.00010   0.00033  -0.48694
   D72        0.28845   0.00000   0.00025  -0.00009   0.00016   0.28861
   D73       -1.79179   0.00000   0.00025  -0.00009   0.00016  -1.79163
   D74        2.47206   0.00000   0.00024  -0.00008   0.00016   2.47222
   D75       -1.17176   0.00000   0.00028  -0.00009   0.00019  -1.17157
   D76        3.03119   0.00000   0.00028  -0.00009   0.00019   3.03137
   D77        1.01185   0.00000   0.00027  -0.00008   0.00018   1.01203
   D78        1.98581   0.00000   0.00028  -0.00009   0.00020   1.98601
   D79       -0.09442   0.00000   0.00028  -0.00009   0.00019  -0.09423
   D80       -2.11376   0.00000   0.00027  -0.00008   0.00019  -2.11357
   D81        2.78272   0.00000  -0.00022   0.00005  -0.00017   2.78255
   D82       -0.22168   0.00000  -0.00016   0.00004  -0.00012  -0.22180
   D83        1.30732   0.00000  -0.00020   0.00002  -0.00018   1.30714
   D84       -1.80493   0.00000  -0.00017   0.00007  -0.00010  -1.80504
   D85       -0.77405   0.00000   0.00004   0.00000   0.00004  -0.77401
   D86        2.24554   0.00000   0.00044  -0.00001   0.00043   2.24597
   D87       -2.18401   0.00000   0.00005   0.00001   0.00005  -2.18395
   D88        0.83558   0.00000   0.00045   0.00000   0.00045   0.83603
   D89        2.27474   0.00000  -0.00003   0.00000  -0.00003   2.27471
   D90       -0.98886   0.00000   0.00037  -0.00001   0.00037  -0.98849
   D91        0.86421   0.00000  -0.00001  -0.00001  -0.00002   0.86419
   D92       -2.39938   0.00000   0.00039  -0.00002   0.00037  -2.39901
   D93       -0.42872   0.00000  -0.00047  -0.00034  -0.00082  -0.42954
   D94        2.60004   0.00000  -0.00006  -0.00033  -0.00039   2.59965
   D95        0.35070   0.00000  -0.00050  -0.00033  -0.00084   0.34986
   D96        1.76079   0.00000  -0.00050  -0.00034  -0.00085   1.75994
   D97       -2.70021   0.00000  -0.00043  -0.00034  -0.00077  -2.70098
   D98       -1.29259   0.00000  -0.00046  -0.00033  -0.00079  -1.29337
   D99       -1.07294   0.00000   0.00007  -0.00001   0.00005  -1.07288
   D100      -3.13490   0.00000   0.00007  -0.00002   0.00005  -3.13485
   D101       0.90945   0.00000   0.00007  -0.00001   0.00006   0.90951
   D102       3.09109   0.00000   0.00007  -0.00001   0.00006   3.09115
   D103       1.02912   0.00000   0.00007  -0.00002   0.00006   1.02918
   D104      -1.20970   0.00000   0.00008  -0.00001   0.00006  -1.20964
   D105       1.00369   0.00000   0.00007  -0.00001   0.00005   1.00375
   D106      -1.05827   0.00000   0.00007  -0.00002   0.00005  -1.05822
   D107       2.98608   0.00000   0.00007  -0.00001   0.00006   2.98614
   D108      -3.08112   0.00000   0.00005   0.00000   0.00005  -3.08106
   D109       1.08081   0.00000   0.00006   0.00000   0.00006   1.08087
   D110      -1.00438   0.00000   0.00006   0.00000   0.00006  -1.00432
   D111      -1.03065   0.00000   0.00005   0.00000   0.00006  -1.03059
   D112       3.13128   0.00000   0.00006   0.00001   0.00007   3.13135
   D113       1.04609   0.00000   0.00006   0.00000   0.00006   1.04615
   D114       1.21159   0.00000   0.00005   0.00001   0.00005   1.21164
   D115      -0.90967   0.00000   0.00005   0.00001   0.00006  -0.90961
   D116      -2.99486   0.00000   0.00005   0.00000   0.00006  -2.99480
   D117      -0.76121   0.00000   0.00009  -0.00003   0.00006  -0.76115
   D118      -2.92087   0.00000   0.00006  -0.00002   0.00005  -2.92083
   D119       1.31462   0.00000   0.00007  -0.00002   0.00005   1.31467
   D120      -2.77801   0.00000   0.00008  -0.00003   0.00005  -2.77796
   D121       1.34550   0.00000   0.00006  -0.00002   0.00004   1.34554
   D122      -0.70219   0.00000   0.00007  -0.00002   0.00004  -0.70214
   D123       1.27526   0.00000   0.00009  -0.00003   0.00006   1.27531
   D124      -0.88441   0.00000   0.00007  -0.00002   0.00004  -0.88437
   D125      -2.93210   0.00000   0.00007  -0.00002   0.00005  -2.93205
   D126      -3.10376   0.00000   0.00003  -0.00001   0.00002  -3.10373
   D127       0.00473   0.00000   0.00002   0.00000   0.00001   0.00474
   D128      -2.53967   0.00000  -0.00033   0.00013  -0.00020  -2.53986
   D129      -0.52763   0.00000  -0.00033   0.00013  -0.00020  -0.52783
   D130       1.51284   0.00000  -0.00034   0.00014  -0.00021   1.51264
   D131      -0.30083   0.00000  -0.00029   0.00011  -0.00017  -0.30100
   D132       1.71121   0.00000  -0.00029   0.00011  -0.00018   1.71103
   D133      -2.53150   0.00000  -0.00030   0.00012  -0.00018  -2.53169
   D134       1.65446   0.00000  -0.00034   0.00013  -0.00020   1.65425
   D135      -2.61669   0.00000  -0.00034   0.00013  -0.00021  -2.61690
   D136      -0.57622   0.00000  -0.00035   0.00013  -0.00021  -0.57643
   D137      -0.82925   0.00000   0.00020  -0.00010   0.00010  -0.82916
   D138       2.34559   0.00000   0.00021  -0.00011   0.00010   2.34569
   D139      -3.03893   0.00000   0.00016  -0.00008   0.00008  -3.03885
   D140       0.13591   0.00000   0.00017  -0.00009   0.00008   0.13600
   D141       1.25709   0.00000   0.00021  -0.00010   0.00010   1.25719
   D142      -1.85126   0.00000   0.00022  -0.00011   0.00011  -1.85115
   D143      -2.99966   0.00000   0.00005   0.00001   0.00006  -2.99960
   D144       0.10648   0.00000   0.00004   0.00002   0.00005   0.10654
   D145       2.73636   0.00000   0.00018  -0.00017   0.00001   2.73637
         Item               Value     Threshold  Converged?
 Maximum Force            0.000005     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.002953     0.001800     NO 
 RMS     Displacement     0.000673     0.001200     YES
 Predicted change in Energy=-5.432941D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 02:27:27 2021, MaxMem=  4294967296 cpu:       150.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.685114   -1.066805   -0.372060
      2          6           0       -4.011836   -0.729489   -1.083528
      3          6           0       -5.204729   -1.485876   -0.509179
      4          1           0       -5.011129   -2.553837   -0.467998
      5          1           0       -6.069069   -1.328973   -1.146496
      6          1           0       -5.457655   -1.145786    0.487790
      7          6           0       -4.277937    0.770914   -1.156421
      8          1           0       -3.444002    1.325119   -1.578510
      9          1           0       -4.491469    1.181917   -0.173764
     10          1           0       -5.140687    0.959576   -1.786125
     11          6           0       -2.476627   -0.419901    0.977664
     12          8           0       -1.415838    0.074773    1.306175
     13          7           0       -1.501290   -0.752894   -1.191771
     14          1           0       -1.297121   -1.532121   -1.796968
     15          1           0       -1.689425    0.036169   -1.793671
     16         29           0        0.078795   -0.137463   -0.038639
     17          1           0        4.131381   -0.670313   -2.017942
     18          1           0        5.378123   -2.075189   -0.412678
     19          1           0        5.665097   -0.669274    0.604977
     20          6           0        5.469136   -0.992940   -0.410111
     21          6           0        4.222843   -0.331778   -0.988236
     22          1           0        4.499991    1.578545    0.004454
     23          6           0        4.344580    1.189018   -0.997840
     24          1           0        3.468985    1.677768   -1.416251
     25          8           0        3.614746   -0.254496    1.876865
     26          6           0        2.917775   -0.819560   -0.324646
     27          1           0        6.328878   -0.729981   -1.018011
     28          7           0        1.729406   -0.583367   -1.163802
     29          6           0        2.623092   -0.239896    1.039264
     30          8           0        1.524375    0.179232    1.346712
     31          1           0        3.341156    0.097950    2.728341
     32          1           0        5.196668    1.484497   -1.600427
     33          8           0        0.203350   -2.467512    0.794336
     34          8           0       -1.563744    3.884225    1.362405
     35         17           0       -0.018465    2.245089   -0.968779
     36          1           0       -1.316655    4.797738    1.259666
     37          1           0        0.175444   -2.715009    1.714879
     38          1           0        0.195667   -3.283645    0.301165
     39          1           0       -1.095083    3.415455    0.665797
     40          1           0       -3.860560   -1.095664   -2.096744
     41          1           0       -2.664011   -2.133983   -0.167861
     42          8           0       -3.494264   -0.465776    1.781745
     43          1           0       -3.273766   -0.066326    2.627926
     44          1           0        2.990571   -1.890800   -0.159037
     45          1           0        1.860866    0.236311   -1.739223
     46          1           0        1.605414   -1.358696   -1.794930
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542777   0.000000
     3  C    2.557905   1.524792   0.000000
     4  H    2.762392   2.169265   1.086149   0.000000
     5  H    3.481327   2.143725   1.085300   1.754962   0.000000
     6  H    2.903887   2.175485   1.083319   1.759410   1.754502
     7  C    2.555292   1.525559   2.524077   3.473538   2.760032
     8  H    2.784372   2.188345   3.485013   4.328443   3.757901
     9  H    2.891191   2.170528   2.781791   3.783184   3.120833
    10  H    3.483624   2.149625   2.759516   3.754773   2.551172
    11  C    1.511193   2.588672   3.284744   3.614875   4.271313
    12  O    2.393896   3.618940   4.481834   4.794101   5.444141
    13  N    1.473738   2.512987   3.836489   4.010761   4.604185
    14  H    2.042892   2.919399   4.114601   4.074790   4.820360
    15  H    2.056435   2.546396   4.040285   4.415797   4.632897
    16  Cu   2.934968   4.263279   5.473139   5.650711   6.359503
    17  H    7.023585   8.196867   9.492337   9.462319  10.258774
    18  H    8.126148   9.509589  10.599686  10.400418  11.494935
    19  H    8.416571   9.823325  10.957249  10.894249  11.882488
    20  C    8.154674   9.508509  10.685701  10.596023  11.566563
    21  C    6.974225   8.244828   9.510024   9.511804  10.341320
    22  H    7.665858   8.886053  10.189999  10.380809  11.021950
    23  C    7.409247   8.574247   9.928905  10.090539  10.714779
    24  H    6.818794   7.865639   9.277108   9.524599  10.004386
    25  O    6.738379   8.194773   9.219145   9.229901  10.201544
    26  C    5.608542   6.971623   8.151877   8.117621   9.038712
    27  H    9.043383  10.340922  11.569546  11.498901  12.413074
    28  N    4.510937   5.743662   7.023196   7.057032   7.834057
    29  C    5.554517   6.983424   8.076194   8.118342   9.028693
    30  O    4.714508   6.114039   7.176194   7.312705   8.133337
    31  H    6.876415   8.323551   9.274815   9.327873  10.276324
    32  H    8.374994   9.485013  10.872120  11.035835  11.620607
    33  O    3.415506   4.931013   5.648900   5.365792   6.663808
    34  O    5.364563   5.767331   6.752598   7.528844   7.332802
    35  Cl   4.293685   4.980793   6.405362   6.943138   7.029604
    36  H    6.239236   6.580638   7.598008   8.407117   8.118599
    37  H    3.905724   5.413565   5.950081   5.629517   7.007318
    38  H    3.696825   5.113137   5.749166   5.313657   6.720371
    39  H    4.867853   5.361730   6.503291   7.228648   7.108766
    40  H    2.087353   1.087922   2.116463   2.470403   2.415557
    41  H    1.086744   2.151205   2.644199   2.403189   3.633207
    42  O    2.377990   2.923562   3.035561   3.423773   3.993662
    43  H    3.216735   3.841800   3.947806   4.334846   4.863565
    44  H    5.739142   7.158005   8.212765   8.035066   9.130598
    45  H    4.922721   5.987598   7.375742   7.524975   8.104648
    46  H    4.529724   5.696973   6.931622   6.853302   7.701886
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.787275   0.000000
     8  H    3.798653   1.086623   0.000000
     9  H    2.605642   1.086340   1.758125   0.000000
    10  H    3.115078   1.084646   1.747988   1.752320   0.000000
    11  C    3.106994   3.035964   3.242674   2.819787   4.079057
    12  O    4.300675   3.839349   3.741420   3.588244   4.921351
    13  N    4.316029   3.167492   2.870860   3.704187   4.065836
    14  H    4.762291   3.820933   3.580592   4.494958   4.580575
    15  H    4.560881   2.765200   2.187745   3.433408   3.572666
    16  Cu   5.652089   4.588649   4.113447   4.758816   5.612503
    17  H    9.922418   8.575313   7.846100   9.010288   9.417087
    18  H   10.912777  10.094203   9.526339  10.395896  11.033653
    19  H   11.133571  10.200029   9.577104  10.353221  11.186397
    20  C   10.964686   9.933458   9.283458  10.198016  10.875389
    21  C    9.826154   8.573650   7.866018   8.882222   9.485774
    22  H   10.334907   8.891115   8.104137   9.001968   9.825068
    23  C   10.185392   8.634105   7.811384   8.874397   9.520731
    24  H    9.554199   7.804146   6.923877   8.072079   8.647488
    25  O    9.221300   8.517437   8.016279   8.484049   9.568128
    26  C    8.421063   7.416180   6.829644   7.676299   8.380934
    27  H   11.889604  10.713374  10.002339  11.020346  11.618757
    28  N    7.395804   6.158108   5.529779   6.541841   7.068672
    29  C    8.150044   7.312111   6.790555   7.355947   8.348521
    30  O    7.158363   6.346857   5.878329   6.285508   7.405853
    31  H    9.164389   8.578744   8.129778   8.423017   9.646993
    32  H   11.171107   9.511808   8.642168   9.797292  10.352339
    33  O    5.821331   5.863001   5.772142   6.024688   6.852914
    34  O    6.420943   4.837772   4.328207   4.270113   5.591183
    35  Cl   6.573007   4.511265   3.598948   4.665850   5.343946
    36  H    7.284857   5.551755   4.963863   5.020790   6.215428
    37  H    5.974948   6.342604   6.345820   6.366559   7.349888
    38  H    6.046926   6.211050   6.166123   6.491229   7.130104
    39  H    6.314162   4.521575   3.863139   4.150782   5.330119
    40  H    3.038592   2.131319   2.510433   3.046846   2.441151
    41  H    3.034939   3.467050   3.816242   3.786137   4.280516
    42  O    2.447782   3.282738   3.808037   2.744691   4.179957
    43  H    3.242651   4.003825   4.433870   3.300058   4.901196
    44  H    8.505643   7.804531   7.332174   8.088432   8.768661
    45  H    7.773707   6.189536   5.417837   6.610370   7.038967
    46  H    7.425839   6.289416   5.722439   6.801094   7.133326
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215688   0.000000
    13  N    2.401793   2.632882   0.000000
    14  H    3.213541   3.496527   1.007543   0.000000
    15  H    2.916845   3.112135   1.010099   1.616616   0.000000
    16  Cu   2.764565   2.021755   2.050643   2.632477   2.497376
    17  H    7.259623   6.509727   5.693537   5.500926   5.867810
    18  H    8.146786   7.330395   7.048530   6.838864   7.504345
    19  H    8.154064   7.154364   7.388667   7.415277   7.767893
    20  C    8.086374   7.175550   7.018223   6.927938   7.363308
    21  C    6.982508   6.101174   5.743210   5.706564   5.978212
    22  H    7.322167   6.241221   6.548430   6.821134   6.627295
    23  C    7.281490   6.303367   6.163022   6.314428   6.194483
    24  H    6.743986   5.817447   5.537341   5.758828   5.426461
    25  O    6.159606   5.073547   5.986548   6.265446   6.456899
    26  C    5.563749   4.715889   4.503830   4.521153   4.910865
    27  H    9.034146   8.125891   7.832130   7.707533   8.092084
    28  N    4.722638   4.052961   3.235262   3.234331   3.531142
    29  C    5.103266   4.059952   4.717119   5.008206   5.167159
    30  O    4.062410   2.942347   4.058005   4.557663   4.495662
    31  H    6.097511   4.965087   6.288124   6.682003   6.764551
    32  H    8.315813   7.359408   7.073582   7.162954   7.039408
    33  O    3.377661   3.057280   3.128950   3.137072   4.068021
    34  O    4.416660   3.812737   5.294392   6.276108   4.978368
    35  Cl   4.115018   3.440689   3.352074   4.072858   2.889962
    36  H    5.352459   4.724235   6.070679   7.029260   5.668718
    37  H    3.583920   3.237607   3.887151   3.987573   4.832870
    38  H    3.974901   3.858234   3.393114   3.114228   4.354662
    39  H    4.088506   3.416595   4.581561   5.530329   4.221587
    40  H    3.438591   4.350454   2.550024   2.617552   2.467130
    41  H    2.070125   2.934165   2.075505   2.210117   2.881430
    42  O    1.297782   2.199595   3.591125   4.332634   4.036458
    43  H    1.866498   2.284476   4.266513   5.063138   4.697996
    44  H    5.774590   5.042496   4.747440   4.603887   5.318609
    45  H    5.160032   4.476307   3.547157   3.619885   3.556344
    46  H    5.023114   4.560663   3.222175   2.907712   3.577934
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.541479   0.000000
    18  H    5.654871   2.470812   0.000000
    19  H    5.648349   3.038419   1.759140   0.000000
    20  C    5.470431   2.116317   1.086072   1.083311   0.000000
    21  C    4.255893   1.087780   2.169198   2.175392   1.524668
    22  H    4.742733   3.046854   3.780858   2.602074   2.779144
    23  C    4.569086   2.131472   3.473568   2.786761   2.524083
    24  H    4.084883   2.512824   4.328586   3.796957   3.485055
    25  O    4.023158   3.950865   3.415616   2.448200   3.035510
    26  C    2.933746   2.088628   2.763632   2.904232   2.558673
    27  H    6.354037   2.415039   1.754979   1.754531   1.085287
    28  N    2.046788   2.550804   4.012836   4.315742   3.836846
    29  C    2.765107   3.436089   3.614780   3.102704   3.281423
    30  O    2.027115   4.340404   4.798879   4.291353   4.474545
    31  H    4.284227   4.872564   4.328714   3.240063   3.945658
    32  H    5.591294   2.439746   3.756999   3.118006   2.762026
    33  O    2.477597   5.154441   5.328140   5.753277   5.599425
    34  O    4.564519   8.037724   9.319606   8.576957   8.740135
    35  Cl   2.559526   5.178951   6.935215   6.578229   6.396148
    36  H    5.290471   8.385904   9.739297   8.891665   9.075630
    37  H    3.118959   5.810695   5.657184   5.962651   5.958547
    38  H    3.166637   5.262852   5.369151   6.069753   5.793334
    39  H    3.807551   7.156248   8.556440   7.898655   7.980006
    40  H    4.546698   8.003641   9.441865   9.910563   9.481483
    41  H    3.394963   7.193226   8.046074   8.492155   8.216371
    42  O    4.023473   8.522319   9.280353   9.236888   9.242547
    43  H    4.284308   8.762711   9.388077   9.184724   9.301969
    44  H    3.401048   2.499313   2.408056   3.037916   2.648108
    45  H    2.491479   2.460669   4.412918   4.559335   4.036981
    46  H    2.628029   2.627569   4.081337   4.766118   4.120661
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170617   0.000000
    23  C    1.525691   1.086497   0.000000
    24  H    2.188556   1.758187   1.086560   0.000000
    25  O    2.929942   2.765795   3.298533   3.820930   0.000000
    26  C    1.543206   2.891820   2.554085   2.780663   2.377334
    27  H    2.143557   3.117619   2.760507   3.759633   3.996612
    28  N    2.512240   3.703354   3.163547   2.864018   3.592815
    29  C    2.584261   2.810749   3.025741   3.228394   1.298140
    30  O    3.604836   3.551623   3.803965   3.696090   2.199735
    31  H    3.843824   3.309777   4.010201   4.437320   0.961291
    32  H    2.149876   1.752098   1.084654   1.748189   4.197396
    33  O    4.888276   5.954462   5.807916   5.721400   4.207961
    34  O    7.535568   6.627901   6.909645   6.157738   6.649093
    35  Cl   4.962793   4.669894   4.489130   3.561514   5.248413
    36  H    7.877248   6.765510   7.082992   6.308493   7.086940
    37  H    5.419230   6.329445   6.323130   6.320434   4.231922
    38  H    5.156958   6.500472   6.237436   6.187063   4.832047
    39  H    6.712519   5.925915   6.108571   5.308973   6.092431
    40  H    8.194737   9.025810   8.587881   7.866208   8.507487
    41  H    7.165872   8.070656   7.800741   7.328136   6.865579
    42  O    8.200274   8.440742   8.480089   7.956683   7.112785
    43  H    8.327439   8.367766   8.530022   8.053690   6.931890
    44  H    2.153280   3.787008   3.467306   3.813679   2.685513
    45  H    2.542763   3.436129   2.761546   2.183611   4.048837
    46  H    2.925107   4.499305   3.824818   3.582794   4.328828
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.482012   0.000000
    28  N    1.473836   4.604118   0.000000
    29  C    1.510993   4.266781   2.402113   0.000000
    30  O    2.394282   5.431559   2.631782   1.215471   0.000000
    31  H    3.215868   4.862829   4.267401   1.866209   2.283900
    32  H    3.482765   2.554412   4.060617   4.069987   4.886213
    33  O    3.366893   6.620099   3.116593   3.298092   3.009233
    34  O    6.712358   9.447262   6.098028   5.885778   4.823246
    35  Cl   4.292841   7.010151   3.330653   4.145504   3.465489
    36  H    7.210720   9.705548   6.641383   6.399057   5.423064
    37  H    3.908039   7.019528   3.904548   3.545930   3.214311
    38  H    3.724678   6.773309   3.433655   3.962523   3.853590
    39  H    5.917716   8.668047   5.226447   5.227417   4.218808
    40  H    7.011590  10.252905   5.690391   7.252905   6.517690
    41  H    5.736604   9.141447   4.764286   5.744404   5.018713
    42  O    6.758424  10.217757   5.998067   6.166388   5.078585
    43  H    6.900741  10.292914   6.298910   6.109575   4.972320
    44  H    1.086407   3.637256   2.075927   2.072789   2.949923
    45  H    2.057413   4.627851   1.010081   2.920231   3.104751
    46  H    2.043207   4.828043   1.007388   3.212482   3.498815
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.909549   0.000000
    33  O    4.490857   6.803418   0.000000
    34  O    6.345054   7.761459   6.617393   0.000000
    35  Cl   5.437459   5.308021   5.036505   3.241771   0.000000
    36  H    6.777921   7.847361   7.437123   0.951900   3.628675
    37  H    4.354490   7.337561   0.953642   6.833660   5.642889
    38  H    5.217324   7.166676   0.953599   7.456549   5.676752
    39  H    5.911019   6.960640   6.025923   0.961588   2.280505
    40  H    8.750479   9.430639   5.172589   6.483855   5.214847
    41  H    7.030757   8.771313   3.042831   6.306436   5.178481
    42  O    6.923641   9.527589   4.319059   4.777580   5.195706
    43  H    6.617724   9.593346   4.606309   4.486934   5.373632
    44  H    3.523491   4.282184   3.001686   7.510492   5.178374
    45  H    4.708453   3.564381   4.059179   5.886877   2.856686
    46  H    5.059110   4.584614   3.146356   6.892065   4.038165
                   36         37         38         39         40
    36  H    0.000000
    37  H    7.673001   0.000000
    38  H    8.277354   1.523923   0.000000
    39  H    1.520684   6.348023   6.832052   0.000000
    40  H    7.243557   5.782739   5.195210   5.969061   0.000000
    41  H    7.204302   3.456125   3.117606   5.826902   2.496082
    42  O    5.720064   4.304680   4.873202   4.697378   3.946341
    43  H    5.418628   4.443673   5.272754   4.551857   4.870972
    44  H    8.080932   3.480779   3.156468   6.747538   7.164144
    45  H    6.316374   4.845797   4.396153   4.962732   5.885295
    46  H    7.467980   4.025314   3.175914   6.011687   5.480616
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.696887   0.000000
    43  H    3.530359   0.961355   0.000000
    44  H    5.659816   6.917400   7.094913   0.000000
    45  H    5.344342   6.447291   6.747446   2.880594   0.000000
    46  H    4.634266   6.292585   6.711057   2.208606   1.616294
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.40D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.683663   -1.078799   -0.368294
      2          6           0       -4.010565   -0.746651   -1.081855
      3          6           0       -5.202569   -1.502329   -0.504736
      4          1           0       -5.007354   -2.569801   -0.458765
      5          1           0       -6.066849   -1.349558   -1.143138
      6          1           0       -5.456484   -1.158243    0.490609
      7          6           0       -4.278927    0.753007   -1.161476
      8          1           0       -3.445643    1.306626   -1.585613
      9          1           0       -4.493550    1.168003   -0.180736
     10          1           0       -5.141668    0.937575   -1.792404
     11          6           0       -2.476801   -0.425643    0.978665
     12          8           0       -1.416925    0.072098    1.305488
     13          7           0       -1.499936   -0.766685   -1.188830
     14          1           0       -1.294290   -1.548254   -1.790497
     15          1           0       -1.688994    0.019432   -1.794285
     16         29           0        0.078663   -0.143765   -0.037686
     17          1           0        4.132991   -0.679110   -2.012745
     18          1           0        5.381125   -2.074996   -0.400734
     19          1           0        5.665470   -0.664178    0.610855
     20          6           0        5.470482   -0.992608   -0.402889
     21          6           0        4.223450   -0.335907   -0.984497
     22          1           0        4.497208    1.579188   -0.000097
     23          6           0        4.342865    1.185017   -1.000738
     24          1           0        3.466719    1.670579   -1.421703
     25          8           0        3.613888   -0.246948    1.879955
     26          6           0        2.918818   -0.822763   -0.319371
     27          1           0        6.330106   -0.731010   -1.011542
     28          7           0        1.730484   -0.592087   -1.160110
     29          6           0        2.622606   -0.237554    1.041838
     30          8           0        1.523105    0.181239    1.346928
     31          1           0        3.339359    0.108822    2.729744
     32          1           0        5.194783    1.479146   -1.604225
     33          8           0        0.206391   -2.469931    0.805595
     34          8           0       -1.570686    3.881529    1.344880
     35         17           0       -0.021804    2.234519   -0.978349
     36          1           0       -1.324947    4.794958    1.238236
     37          1           0        0.178431   -2.713417    1.727205
     38          1           0        0.200190   -3.288238    0.316018
     39          1           0       -1.100981    3.410416    0.650561
     40          1           0       -3.858252   -1.117049   -2.093379
     41          1           0       -2.661024   -2.145035   -0.159390
     42          8           0       -3.494745   -0.469538    1.782469
     43          1           0       -3.275257   -0.066029    2.626986
     44          1           0        2.993176   -1.893151   -0.149014
     45          1           0        1.860960    0.225251   -1.739072
     46          1           0        1.607976   -1.370375   -1.787876
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4440666      0.1539896      0.1408161
 Leave Link  202 at Thu Jul  1 02:27:27 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2595.6781177027 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3249
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.36D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     203
 GePol: Fraction of low-weight points (<1% of avg)   =       6.25%
 GePol: Cavity surface area                          =    427.884 Ang**2
 GePol: Cavity volume                                =    461.796 Ang**3
 Leave Link  301 at Thu Jul  1 02:27:27 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.45D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   657   662   662   662   662 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Thu Jul  1 02:27:30 2021, MaxMem=  4294967296 cpu:        40.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 02:27:30 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27629.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000016    0.000014   -0.000040 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 02:27:35 2021, MaxMem=  4294967296 cpu:        67.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    31668003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.88D-15 for   3247.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.22D-15 for   3026   2927.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   3247.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.52D-10 for   2785   2750.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.44D-15 for    279.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.89D-15 for   2632   1262.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for   2113.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.95D-16 for   3244   3168.
 E= -3057.95904807630    
 DIIS: error= 1.91D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.95904807630     IErMin= 1 ErrMin= 1.91D-05
 ErrMax= 1.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 2.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 RMSDP=1.92D-05 MaxDP=5.27D-03              OVMax= 1.39D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.48D-05    CP:  1.00D+00
 E= -3057.95904905942     Delta-E=       -0.000000983123 Rises=F Damp=F
 DIIS: error= 2.98D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.95904905942     IErMin= 2 ErrMin= 2.98D-06
 ErrMax= 2.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-08 BMatP= 2.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D+00 0.110D+01
 Coeff:     -0.103D+00 0.110D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.40D-06 MaxDP=1.45D-04 DE=-9.83D-07 OVMax= 3.22D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  9.99D-01  1.05D+00
 E= -3057.95904908709     Delta-E=       -0.000000027670 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.95904908709     IErMin= 2 ErrMin= 2.98D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-08 BMatP= 7.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.580D-01 0.487D+00 0.572D+00
 Coeff:     -0.580D-01 0.487D+00 0.572D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.33D-07 MaxDP=7.87D-05 DE=-2.77D-08 OVMax= 1.81D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.12D-07    CP:  1.00D+00  1.06D+00  9.69D-01
 E= -3057.95904909261     Delta-E=       -0.000000005523 Rises=F Damp=F
 DIIS: error= 8.61D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.95904909261     IErMin= 4 ErrMin= 8.61D-07
 ErrMax= 8.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 3.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-02-0.239D-01 0.217D+00 0.810D+00
 Coeff:     -0.267D-02-0.239D-01 0.217D+00 0.810D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=2.67D-05 DE=-5.52D-09 OVMax= 8.23D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.00D+00  1.06D+00  1.05D+00  9.54D-01
 E= -3057.95904909320     Delta-E=       -0.000000000581 Rises=F Damp=F
 DIIS: error= 7.00D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.95904909320     IErMin= 5 ErrMin= 7.00D-07
 ErrMax= 7.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-10 BMatP= 3.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-02-0.457D-01 0.768D-01 0.424D+00 0.542D+00
 Coeff:      0.240D-02-0.457D-01 0.768D-01 0.424D+00 0.542D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.72D-08 MaxDP=4.33D-06 DE=-5.81D-10 OVMax= 3.69D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.42D-08    CP:  1.00D+00  1.05D+00  1.06D+00  9.52D-01  9.87D-01
 E= -3057.95904909346     Delta-E=       -0.000000000261 Rises=F Damp=F
 DIIS: error= 6.60D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.95904909346     IErMin= 6 ErrMin= 6.60D-07
 ErrMax= 6.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-11 BMatP= 6.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-02-0.975D-02-0.982D-02 0.312D-02 0.144D+00 0.871D+00
 Coeff:      0.101D-02-0.975D-02-0.982D-02 0.312D-02 0.144D+00 0.871D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.59D-08 MaxDP=4.41D-06 DE=-2.61D-10 OVMax= 4.91D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.11D-08    CP:  1.00D+00  1.05D+00  1.06D+00  9.60D-01  1.09D+00
                    CP:  1.18D+00
 E= -3057.95904909369     Delta-E=       -0.000000000232 Rises=F Damp=F
 DIIS: error= 6.03D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.95904909369     IErMin= 7 ErrMin= 6.03D-07
 ErrMax= 6.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-11 BMatP= 9.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-03 0.965D-02-0.268D-01-0.126D+00-0.108D+00 0.377D+00
 Coeff-Com:  0.874D+00
 Coeff:     -0.281D-03 0.965D-02-0.268D-01-0.126D+00-0.108D+00 0.377D+00
 Coeff:      0.874D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=2.29D-06 DE=-2.32D-10 OVMax= 5.57D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.28D-08    CP:  1.00D+00  1.05D+00  1.06D+00  9.56D-01  1.18D+00
                    CP:  1.32D+00  1.48D+00
 E= -3057.95904909374     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 5.26D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.95904909374     IErMin= 8 ErrMin= 5.26D-07
 ErrMax= 5.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-11 BMatP= 6.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-02 0.181D-01-0.394D-02-0.779D-01-0.236D+00-0.843D+00
 Coeff-Com:  0.516D+00 0.163D+01
 Coeff:     -0.139D-02 0.181D-01-0.394D-02-0.779D-01-0.236D+00-0.843D+00
 Coeff:      0.516D+00 0.163D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.93D-08 MaxDP=4.17D-06 DE=-4.73D-11 OVMax= 1.33D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.00D+00  1.05D+00  1.06D+00  9.53D-01  1.26D+00
                    CP:  1.69D+00  2.59D+00  2.60D+00
 E= -3057.95904909400     Delta-E=       -0.000000000264 Rises=F Damp=F
 DIIS: error= 3.51D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.95904909400     IErMin= 9 ErrMin= 3.51D-07
 ErrMax= 3.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 4.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-03-0.262D-02 0.232D-01 0.870D-01 0.151D-01-0.648D+00
 Coeff-Com: -0.604D+00 0.506D+00 0.162D+01
 Coeff:     -0.238D-03-0.262D-02 0.232D-01 0.870D-01 0.151D-01-0.648D+00
 Coeff:     -0.604D+00 0.506D+00 0.162D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.16D-08 MaxDP=6.66D-06 DE=-2.64D-10 OVMax= 1.71D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.58D-08    CP:  1.00D+00  1.06D+00  1.06D+00  9.53D-01  1.30D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  2.25D+00
 E= -3057.95904909390     Delta-E=        0.000000000098 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 9 EnMin= -3057.95904909400     IErMin=10 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-12 BMatP= 2.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-03-0.941D-02 0.120D-01 0.717D-01 0.109D+00 0.828D-01
 Coeff-Com: -0.497D+00-0.475D+00 0.705D+00 0.100D+01
 Coeff:      0.518D-03-0.941D-02 0.120D-01 0.717D-01 0.109D+00 0.828D-01
 Coeff:     -0.497D+00-0.475D+00 0.705D+00 0.100D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.59D-08 MaxDP=2.67D-06 DE= 9.82D-11 OVMax= 8.43D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.50D-09    CP:  1.00D+00  1.06D+00  1.06D+00  9.51D-01  1.31D+00
                    CP:  2.07D+00  3.00D+00  3.00D+00  2.97D+00  1.59D+00
 E= -3057.95904909403     Delta-E=       -0.000000000128 Rises=F Damp=F
 DIIS: error= 3.73D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.95904909403     IErMin=11 ErrMin= 3.73D-08
 ErrMax= 3.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-13 BMatP= 5.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-03-0.173D-02 0.525D-04 0.524D-02 0.207D-01 0.890D-01
 Coeff-Com: -0.327D-01-0.151D+00-0.482D-01 0.209D+00 0.910D+00
 Coeff:      0.140D-03-0.173D-02 0.525D-04 0.524D-02 0.207D-01 0.890D-01
 Coeff:     -0.327D-01-0.151D+00-0.482D-01 0.209D+00 0.910D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.60D-09 MaxDP=4.64D-07 DE=-1.28D-10 OVMax= 1.07D-06

 Error on total polarization charges =  0.01600
 SCF Done:  E(UBHandHLYP) =  -3057.95904909     A.U. after   11 cycles
            NFock= 11  Conv=0.46D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053133179543D+03 PE=-1.242720510950D+04 EE= 3.720434763164D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 02:34:54 2021, MaxMem=  4294967296 cpu:      6949.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.10981390D+03


 **** Warning!!: The largest beta MO coefficient is  0.11209152D+03

 Leave Link  801 at Thu Jul  1 02:34:54 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Thu Jul  1 02:34:58 2021, MaxMem=  4294967296 cpu:        55.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 02:34:58 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     278
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 02:55:49 2021, MaxMem=  4294967296 cpu:     19831.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.16D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.35D+01 6.11D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.37D-01 8.47D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.09D-03 3.02D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.10D-05 3.76D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.94D-07 5.33D-05.
    120 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.97D-09 3.42D-06.
     42 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.43D-11 3.20D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.26D-13 2.61D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 7.38D-15 4.13D-09.
      1 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 5.17D-16 1.08D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   997 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      236.17 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 05:12:25 2021, MaxMem=  4294967296 cpu:    130740.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     278
 Leave Link  701 at Thu Jul  1 05:12:53 2021, MaxMem=  4294967296 cpu:       433.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 05:12:53 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 05:26:07 2021, MaxMem=  4294967296 cpu:     12672.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.03676506D+00-6.40525555D+00-2.19433490D-01
 Polarizability= 2.64963701D+02 4.79959758D-01 2.20807712D+02
                -7.90450353D-01 1.64003275D+00 2.22725821D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000795   -0.000002604    0.000000186
      2        6           0.000000372   -0.000003530    0.000000496
      3        6           0.000001169   -0.000004870    0.000000355
      4        1           0.000002234   -0.000004689   -0.000000031
      5        1           0.000000934   -0.000005430    0.000000551
      6        1           0.000001030   -0.000005478    0.000000547
      7        6          -0.000000818   -0.000003621    0.000001057
      8        1          -0.000001676   -0.000002942    0.000001257
      9        1          -0.000001335   -0.000004344    0.000001241
     10        1          -0.000001364   -0.000004355    0.000001267
     11        6          -0.000000041   -0.000002305    0.000000187
     12        8          -0.000000113   -0.000001720    0.000000224
     13        7           0.000000677   -0.000001445   -0.000000313
     14        1           0.000001372   -0.000000617   -0.000000433
     15        1          -0.000000459   -0.000001007    0.000000497
     16       29          -0.000000047   -0.000000217    0.000000028
     17        1           0.000000154    0.000004611   -0.000000893
     18        1           0.000001711    0.000005215   -0.000001557
     19        1           0.000000604    0.000005137   -0.000001111
     20        6           0.000000733    0.000005305   -0.000001199
     21        6          -0.000000015    0.000004481   -0.000000587
     22        1          -0.000001640    0.000004161   -0.000000172
     23        6          -0.000001614    0.000004422   -0.000000084
     24        1          -0.000001956    0.000003713    0.000000122
     25        8           0.000000325    0.000002748   -0.000000469
     26        6           0.000000572    0.000002744   -0.000000780
     27        1           0.000000389    0.000006333   -0.000001202
     28        7           0.000000091    0.000001839   -0.000000276
     29        6           0.000000412    0.000001957   -0.000000470
     30        8          -0.000000216    0.000000922   -0.000000172
     31        1           0.000000211    0.000002125   -0.000000426
     32        1          -0.000001790    0.000005479   -0.000000267
     33        8           0.000002466    0.000000204   -0.000001062
     34        8          -0.000003563   -0.000002095    0.000001773
     35       17          -0.000002464    0.000000404    0.000000787
     36        1          -0.000004536   -0.000001799    0.000002055
     37        1           0.000002758   -0.000000532   -0.000000910
     38        1           0.000002934    0.000000009   -0.000001031
     39        1          -0.000003332   -0.000001381    0.000001516
     40        1           0.000000588   -0.000002951    0.000000308
     41        1           0.000001900   -0.000002561   -0.000000304
     42        8           0.000000529   -0.000004135    0.000000555
     43        1           0.000000275   -0.000004153    0.000000630
     44        1           0.000001731    0.000002615   -0.000001122
     45        1          -0.000000681    0.000002456   -0.000000067
     46        1           0.000000694    0.000001900   -0.000000703
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000006333 RMS     0.000002241
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 05:26:08 2021, MaxMem=  4294967296 cpu:         8.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000000776 RMS     0.000000123
 Search for a local minimum.
 Step number   5 out of a maximum of  276
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12299D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.23D-07 DEPred=-5.43D-09 R= 2.27D+01
 Trust test= 2.27D+01 RLast= 3.31D-03 DXMaxT set to 1.50D-01
 ITU=  0 -1  1  1  0
     Eigenvalues ---    0.00020   0.00038   0.00045   0.00061   0.00068
     Eigenvalues ---    0.00120   0.00128   0.00197   0.00201   0.00249
     Eigenvalues ---    0.00286   0.00297   0.00401   0.00548   0.00660
     Eigenvalues ---    0.00704   0.00749   0.00971   0.01019   0.01141
     Eigenvalues ---    0.01218   0.01246   0.01284   0.01572   0.01621
     Eigenvalues ---    0.01833   0.01990   0.02014   0.02018   0.02204
     Eigenvalues ---    0.02767   0.02844   0.03105   0.03202   0.03349
     Eigenvalues ---    0.03812   0.03828   0.03943   0.03958   0.04080
     Eigenvalues ---    0.04251   0.04317   0.04543   0.04576   0.04600
     Eigenvalues ---    0.04722   0.04725   0.04768   0.04785   0.04863
     Eigenvalues ---    0.04871   0.04924   0.04933   0.05039   0.05046
     Eigenvalues ---    0.05168   0.05243   0.05639   0.05777   0.06013
     Eigenvalues ---    0.06420   0.07285   0.07443   0.08353   0.10709
     Eigenvalues ---    0.11394   0.11894   0.12622   0.12668   0.12966
     Eigenvalues ---    0.13008   0.13555   0.13601   0.14209   0.14441
     Eigenvalues ---    0.14748   0.15123   0.15147   0.15626   0.15736
     Eigenvalues ---    0.15974   0.16066   0.17342   0.17543   0.18509
     Eigenvalues ---    0.18949   0.19447   0.19502   0.21055   0.21224
     Eigenvalues ---    0.24293   0.24412   0.27364   0.27637   0.30363
     Eigenvalues ---    0.30538   0.31166   0.31350   0.31608   0.31687
     Eigenvalues ---    0.34166   0.34222   0.34916   0.34954   0.34995
     Eigenvalues ---    0.35022   0.35184   0.35186   0.35292   0.35294
     Eigenvalues ---    0.35523   0.35556   0.36077   0.36094   0.36191
     Eigenvalues ---    0.36208   0.37083   0.37178   0.46756   0.46809
     Eigenvalues ---    0.47849   0.47872   0.49562   0.50091   0.54002
     Eigenvalues ---    0.54902   0.54967   0.57428   0.57702   0.58096
     Eigenvalues ---    0.80956   0.81231
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2    1
 RFO step:  Lambda=-1.70021648D-11.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.46D-06 SmlDif=  1.00D-05
 RMS Error=  0.9330916734D-06 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.92514    0.09101   -0.01740    0.00236   -0.00111
 Iteration  1 RMS(Cart)=  0.00007860 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 6.34D-04 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91543   0.00000   0.00000   0.00000   0.00000   2.91543
    R2        2.85574   0.00000   0.00000   0.00000   0.00000   2.85574
    R3        2.78496   0.00000   0.00000   0.00000   0.00000   2.78496
    R4        2.05365   0.00000   0.00000   0.00000   0.00000   2.05365
    R5        2.88144   0.00000   0.00000   0.00000   0.00000   2.88144
    R6        2.88289   0.00000   0.00000   0.00000   0.00000   2.88289
    R7        2.05587   0.00000   0.00000   0.00000   0.00000   2.05587
    R8        2.05252   0.00000   0.00000   0.00000   0.00000   2.05252
    R9        2.05092   0.00000   0.00000   0.00000   0.00000   2.05092
   R10        2.04718   0.00000   0.00000   0.00000   0.00000   2.04718
   R11        2.05342   0.00000   0.00000   0.00000   0.00000   2.05342
   R12        2.05289   0.00000   0.00000   0.00000   0.00000   2.05289
   R13        2.04968   0.00000   0.00000   0.00000   0.00000   2.04968
   R14        2.29732   0.00000   0.00000   0.00000   0.00000   2.29732
   R15        2.45245   0.00000   0.00000   0.00000   0.00000   2.45245
   R16        3.82056   0.00000   0.00000   0.00000   0.00000   3.82056
   R17        1.90398   0.00000   0.00000   0.00000   0.00000   1.90398
   R18        1.90881   0.00000   0.00000   0.00000   0.00000   1.90881
   R19        3.87515   0.00000   0.00000   0.00000   0.00000   3.87515
   R20        3.86787   0.00000   0.00000   0.00000   0.00000   3.86787
   R21        3.83069   0.00000   0.00000   0.00000   0.00000   3.83069
   R22        4.68198   0.00000  -0.00002   0.00000  -0.00002   4.68196
   R23        4.83680   0.00000   0.00001   0.00000   0.00001   4.83682
   R24        2.05561   0.00000   0.00000   0.00000   0.00000   2.05561
   R25        2.05238   0.00000   0.00000   0.00000   0.00000   2.05238
   R26        2.04716   0.00000   0.00000   0.00000   0.00000   2.04716
   R27        2.88120   0.00000   0.00000   0.00000   0.00000   2.88120
   R28        2.05089   0.00000   0.00000   0.00000   0.00000   2.05089
   R29        2.88314   0.00000   0.00000   0.00000   0.00000   2.88314
   R30        2.91624   0.00000   0.00000   0.00000   0.00000   2.91624
   R31        2.05318   0.00000   0.00000   0.00000   0.00000   2.05318
   R32        2.05330   0.00000   0.00000   0.00000   0.00000   2.05330
   R33        2.04970   0.00000   0.00000   0.00000   0.00000   2.04970
   R34        2.45313   0.00000   0.00000   0.00000   0.00000   2.45313
   R35        1.81658   0.00000   0.00000   0.00000   0.00000   1.81658
   R36        2.78515   0.00000   0.00000   0.00000   0.00000   2.78515
   R37        2.85536   0.00000   0.00000   0.00000   0.00000   2.85536
   R38        2.05301   0.00000   0.00000   0.00000   0.00000   2.05301
   R39        1.90878   0.00000   0.00000   0.00000   0.00000   1.90878
   R40        1.90369   0.00000   0.00000   0.00000   0.00000   1.90369
   R41        2.29691   0.00000   0.00000   0.00000   0.00000   2.29691
   R42        1.80212   0.00000   0.00000   0.00000   0.00000   1.80212
   R43        1.80204   0.00000   0.00000   0.00000   0.00000   1.80204
   R44        1.79883   0.00000   0.00000   0.00000   0.00000   1.79883
   R45        1.81714   0.00000   0.00000   0.00000   0.00000   1.81714
   R46        4.30953   0.00000   0.00001   0.00000   0.00001   4.30954
   R47        1.81670   0.00000   0.00000   0.00000   0.00000   1.81670
    A1        2.02298   0.00000   0.00000   0.00000   0.00000   2.02298
    A2        1.96894   0.00000   0.00000   0.00000   0.00000   1.96894
    A3        1.89448   0.00000   0.00000   0.00000   0.00000   1.89448
    A4        1.87002   0.00000   0.00000   0.00000   0.00000   1.87002
    A5        1.82334   0.00000   0.00000   0.00000   0.00000   1.82334
    A6        1.87348   0.00000   0.00000   0.00000   0.00000   1.87348
    A7        1.97209   0.00000   0.00000   0.00000   0.00000   1.97209
    A8        1.96825   0.00000   0.00000   0.00000   0.00000   1.96825
    A9        1.80938   0.00000   0.00000   0.00000   0.00000   1.80938
   A10        1.94918   0.00000   0.00000   0.00000   0.00000   1.94918
   A11        1.86777   0.00000   0.00000   0.00000   0.00000   1.86777
   A12        1.88682   0.00000   0.00000   0.00000   0.00000   1.88682
   A13        1.94184   0.00000   0.00000   0.00000   0.00000   1.94184
   A14        1.90725   0.00000   0.00000   0.00000   0.00000   1.90725
   A15        1.95365   0.00000   0.00000   0.00000   0.00000   1.95365
   A16        1.88217   0.00000   0.00000   0.00000   0.00000   1.88217
   A17        1.89167   0.00000   0.00000   0.00000   0.00000   1.89167
   A18        1.88504   0.00000   0.00000   0.00000   0.00000   1.88504
   A19        1.96742   0.00000   0.00000   0.00000   0.00000   1.96742
   A20        1.94246   0.00000   0.00000   0.00000   0.00000   1.94246
   A21        1.91511   0.00000   0.00000   0.00000   0.00000   1.91512
   A22        1.88521   0.00000   0.00000   0.00000   0.00000   1.88521
   A23        1.87153   0.00000   0.00000   0.00000   0.00000   1.87153
   A24        1.87863   0.00000   0.00000   0.00000   0.00000   1.87863
   A25        2.13640   0.00000   0.00000   0.00000   0.00000   2.13640
   A26        2.01536   0.00000   0.00000   0.00000   0.00000   2.01536
   A27        2.13079   0.00000   0.00000   0.00000   0.00000   2.13079
   A28        2.00713   0.00000   0.00000   0.00000   0.00000   2.00713
   A29        1.90937   0.00000   0.00000   0.00000   0.00000   1.90937
   A30        1.92646   0.00000   0.00000   0.00000   0.00000   1.92646
   A31        1.94992   0.00000   0.00000   0.00000   0.00000   1.94992
   A32        1.85873   0.00000   0.00000   0.00000   0.00000   1.85873
   A33        1.99735   0.00000   0.00000   0.00000   0.00000   1.99735
   A34        1.81744   0.00000   0.00000   0.00000   0.00000   1.81744
   A35        1.40597   0.00000   0.00000   0.00000   0.00000   1.40597
   A36        1.62703   0.00000   0.00001   0.00000   0.00001   1.62704
   A37        1.48294   0.00000   0.00000   0.00000   0.00000   1.48294
   A38        1.68697   0.00000  -0.00001   0.00000  -0.00001   1.68697
   A39        1.82026   0.00000  -0.00001   0.00000  -0.00001   1.82025
   A40        1.51632   0.00000   0.00001   0.00000   0.00001   1.51633
   A41        1.61655   0.00000  -0.00001   0.00000  -0.00001   1.61654
   A42        1.40466   0.00000   0.00000   0.00000   0.00000   1.40467
   A43        1.51015   0.00000   0.00000   0.00000   0.00000   1.51016
   A44        1.60447   0.00000   0.00000   0.00000   0.00000   1.60447
   A45        1.45183   0.00000   0.00000   0.00000   0.00000   1.45182
   A46        1.70119   0.00000   0.00000   0.00000   0.00000   1.70119
   A47        1.89135   0.00000   0.00000   0.00000   0.00000   1.89136
   A48        1.94198   0.00000   0.00000   0.00000   0.00000   1.94198
   A49        1.88231   0.00000   0.00000   0.00000   0.00000   1.88231
   A50        1.95369   0.00000   0.00000   0.00000   0.00000   1.95369
   A51        1.88511   0.00000   0.00000   0.00000   0.00000   1.88511
   A52        1.90719   0.00000   0.00000   0.00000   0.00000   1.90719
   A53        1.86786   0.00000   0.00000   0.00000   0.00000   1.86786
   A54        1.88701   0.00000   0.00000   0.00000   0.00000   1.88701
   A55        1.81066   0.00000   0.00000   0.00000   0.00000   1.81066
   A56        1.94918   0.00000   0.00000   0.00000   0.00000   1.94918
   A57        1.97269   0.00000   0.00000   0.00000   0.00000   1.97269
   A58        1.96628   0.00000   0.00000   0.00000   0.00000   1.96628
   A59        1.94225   0.00000   0.00000   0.00000   0.00000   1.94225
   A60        1.96763   0.00000   0.00000   0.00000   0.00000   1.96763
   A61        1.91529   0.00000   0.00000   0.00000   0.00000   1.91529
   A62        1.88519   0.00000   0.00000   0.00000   0.00000   1.88519
   A63        1.87808   0.00000   0.00000   0.00000   0.00000   1.87808
   A64        1.87191   0.00000   0.00000   0.00000   0.00000   1.87191
   A65        1.92835   0.00000   0.00000   0.00000   0.00000   1.92835
   A66        1.96752   0.00000   0.00000   0.00000   0.00000   1.96752
   A67        2.01731   0.00000   0.00000   0.00000   0.00000   2.01730
   A68        1.89711   0.00000   0.00000   0.00000   0.00000   1.89711
   A69        1.87048   0.00000   0.00000   0.00000   0.00000   1.87048
   A70        1.87427   0.00000   0.00000   0.00000   0.00000   1.87428
   A71        1.82735   0.00000   0.00000   0.00000   0.00000   1.82735
   A72        1.95213   0.00000   0.00000   0.00000   0.00000   1.95213
   A73        1.81453   0.00000   0.00000   0.00000   0.00000   1.81453
   A74        1.99634   0.00000   0.00000   0.00000   0.00000   1.99633
   A75        1.92780   0.00000   0.00000   0.00000   0.00000   1.92780
   A76        1.90987   0.00000   0.00000   0.00000   0.00000   1.90987
   A77        1.85843   0.00000   0.00000   0.00000   0.00000   1.85843
   A78        2.01432   0.00000   0.00000   0.00000   0.00000   2.01432
   A79        2.13081   0.00000   0.00000   0.00000   0.00000   2.13081
   A80        2.13756   0.00000   0.00000   0.00000   0.00000   2.13756
   A81        2.00191   0.00000   0.00000   0.00000   0.00000   2.00191
   A82        2.17382   0.00000  -0.00001   0.00000  -0.00001   2.17382
   A83        2.25312   0.00000   0.00000   0.00000   0.00000   2.25312
   A84        1.85133   0.00000   0.00000   0.00000   0.00000   1.85133
   A85        1.83707   0.00000   0.00000   0.00000   0.00000   1.83707
   A86        1.80821   0.00000  -0.00003  -0.00001  -0.00004   1.80817
   A87        1.92924   0.00000   0.00000   0.00000   0.00000   1.92924
   A88        3.22622   0.00000  -0.00001   0.00000  -0.00001   3.22622
   A89        3.03300   0.00000   0.00001   0.00000   0.00001   3.03301
   A90        3.16991   0.00000  -0.00001   0.00000  -0.00001   3.16991
   A91        3.11405   0.00000   0.00001   0.00000   0.00001   3.11406
   A92        3.29829   0.00000  -0.00001   0.00000  -0.00001   3.29828
   A93        2.97620   0.00000   0.00001   0.00000   0.00001   2.97621
   A94        3.15510   0.00000   0.00000   0.00000  -0.00001   3.15509
   A95        3.15656   0.00000   0.00001   0.00000   0.00001   3.15657
    D1       -1.34323   0.00000  -0.00001   0.00000  -0.00001  -1.34324
    D2        0.88786   0.00000  -0.00001   0.00000  -0.00001   0.88785
    D3        2.92428   0.00000  -0.00001   0.00000  -0.00001   2.92428
    D4        2.77497   0.00000  -0.00001   0.00000   0.00000   2.77497
    D5       -1.27713   0.00000  -0.00001   0.00000  -0.00001  -1.27713
    D6        0.75930   0.00000  -0.00001   0.00000  -0.00001   0.75929
    D7        0.70102   0.00000  -0.00001   0.00000  -0.00001   0.70101
    D8        2.93210   0.00000  -0.00001   0.00000  -0.00001   2.93210
    D9       -1.31466   0.00000  -0.00001   0.00000  -0.00001  -1.31466
   D10       -2.38432   0.00000   0.00002   0.00000   0.00002  -2.38430
   D11        0.79482   0.00000   0.00002   0.00000   0.00002   0.79484
   D12       -0.16886   0.00000   0.00002   0.00000   0.00001  -0.16885
   D13        3.01027   0.00000   0.00001   0.00000   0.00001   3.01028
   D14        1.81538   0.00000   0.00002   0.00000   0.00002   1.81539
   D15       -1.28867   0.00000   0.00002   0.00000   0.00001  -1.28866
   D16       -1.49894   0.00000  -0.00002   0.00001  -0.00001  -1.49896
   D17        0.54082   0.00000  -0.00002   0.00001  -0.00001   0.54081
   D18        2.55428   0.00000  -0.00002   0.00001  -0.00002   2.55427
   D19        2.53729   0.00000  -0.00002   0.00001  -0.00001   2.53728
   D20       -1.70614   0.00000  -0.00002   0.00001  -0.00001  -1.70614
   D21        0.30733   0.00000  -0.00002   0.00001  -0.00001   0.30731
   D22        0.58719   0.00000  -0.00002   0.00001  -0.00001   0.58718
   D23        2.62695   0.00000  -0.00002   0.00001  -0.00001   2.62694
   D24       -1.64277   0.00000  -0.00002   0.00001  -0.00002  -1.64279
   D25       -0.90876   0.00000  -0.00001   0.00000  -0.00001  -0.90877
   D26       -2.98518   0.00000  -0.00001   0.00000  -0.00001  -2.98518
   D27        1.21068   0.00000  -0.00001   0.00000  -0.00001   1.21067
   D28        3.13340   0.00000  -0.00001   0.00000   0.00000   3.13340
   D29        1.05699   0.00000  -0.00001   0.00000   0.00000   1.05698
   D30       -1.03034   0.00000  -0.00001   0.00000   0.00000  -1.03035
   D31        1.07172   0.00000  -0.00001   0.00000   0.00000   1.07171
   D32       -1.00469   0.00000  -0.00001   0.00000   0.00000  -1.00470
   D33       -3.09203   0.00000  -0.00001   0.00000   0.00000  -3.09203
   D34        0.91462   0.00000   0.00000  -0.00001  -0.00001   0.91462
   D35       -1.20666   0.00000   0.00000   0.00000  -0.00001  -1.20667
   D36        2.99908   0.00000   0.00000   0.00000  -0.00001   2.99908
   D37       -3.12550   0.00000   0.00000  -0.00001  -0.00001  -3.12551
   D38        1.03640   0.00000   0.00000  -0.00001  -0.00001   1.03639
   D39       -1.04104   0.00000   0.00000  -0.00001  -0.00001  -1.04105
   D40       -1.07525   0.00000   0.00000  -0.00001  -0.00001  -1.07526
   D41        3.08665   0.00000   0.00000  -0.00001  -0.00001   3.08664
   D42        1.00921   0.00000   0.00000  -0.00001  -0.00001   1.00920
   D43       -0.06531   0.00000   0.00000   0.00000  -0.00001  -0.06532
   D44        3.03628   0.00000   0.00000   0.00000  -0.00001   3.03627
   D45        3.10288   0.00000   0.00000   0.00000   0.00000   3.10289
   D46       -0.00130   0.00000   0.00000   0.00000   0.00000  -0.00130
   D47        0.19498   0.00000  -0.00001   0.00001   0.00000   0.19498
   D48       -2.78122   0.00000  -0.00001   0.00001  -0.00001  -2.78123
   D49       -1.33504   0.00000  -0.00002   0.00001  -0.00001  -1.33505
   D50        1.79305   0.00000  -0.00001   0.00001  -0.00001   1.79304
   D51       -2.44951   0.00000  -0.00003   0.00001  -0.00003  -2.44954
   D52        1.74675   0.00000  -0.00004   0.00001  -0.00003   1.74672
   D53       -0.32306   0.00000  -0.00003   0.00001  -0.00002  -0.32309
   D54       -0.27991   0.00000   0.00002  -0.00001   0.00001  -0.27991
   D55        2.70498   0.00000   0.00002  -0.00001   0.00002   2.70500
   D56        1.21079   0.00000   0.00002  -0.00001   0.00001   1.21080
   D57       -1.96095   0.00000   0.00002  -0.00001   0.00002  -1.96094
   D58       -2.46181   0.00000   0.00001  -0.00001   0.00000  -2.46181
   D59        0.52308   0.00000   0.00002  -0.00001   0.00001   0.52309
   D60       -0.97111   0.00000   0.00001  -0.00001   0.00001  -0.97111
   D61        2.14034   0.00000   0.00002  -0.00001   0.00001   2.14035
   D62        1.79934   0.00000   0.00001  -0.00001   0.00000   1.79935
   D63       -1.49895   0.00000   0.00002  -0.00001   0.00001  -1.49893
   D64       -2.99314   0.00000   0.00001  -0.00001   0.00001  -2.99313
   D65        0.11831   0.00000   0.00002  -0.00001   0.00001   0.11832
   D66        2.45251   0.00000   0.00003  -0.00001   0.00003   2.45253
   D67        0.33667   0.00000   0.00003  -0.00001   0.00002   0.33669
   D68       -1.73891   0.00000   0.00003  -0.00001   0.00002  -1.73889
   D69       -2.67055   0.00000  -0.00003   0.00000  -0.00003  -2.67057
   D70        1.53240   0.00000  -0.00003   0.00000  -0.00003   1.53237
   D71       -0.48694   0.00000  -0.00003   0.00000  -0.00003  -0.48697
   D72        0.28861   0.00000  -0.00002   0.00000  -0.00002   0.28859
   D73       -1.79163   0.00000  -0.00002   0.00000  -0.00002  -1.79165
   D74        2.47222   0.00000  -0.00002   0.00000  -0.00002   2.47220
   D75       -1.17157   0.00000  -0.00002   0.00000  -0.00001  -1.17159
   D76        3.03137   0.00000  -0.00002   0.00000  -0.00001   3.03136
   D77        1.01203   0.00000  -0.00001   0.00000  -0.00001   1.01202
   D78        1.98601   0.00000  -0.00002   0.00000  -0.00002   1.98599
   D79       -0.09423   0.00000  -0.00002   0.00000  -0.00002  -0.09425
   D80       -2.11357   0.00000  -0.00002   0.00000  -0.00002  -2.11359
   D81        2.78255   0.00000   0.00002   0.00000   0.00002   2.78257
   D82       -0.22180   0.00000   0.00001   0.00000   0.00001  -0.22179
   D83        1.30714   0.00000   0.00001   0.00000   0.00001   1.30715
   D84       -1.80504   0.00000   0.00001   0.00000   0.00001  -1.80503
   D85       -0.77401   0.00000  -0.00001  -0.00001  -0.00001  -0.77403
   D86        2.24597   0.00000  -0.00004   0.00000  -0.00004   2.24593
   D87       -2.18395   0.00000  -0.00001  -0.00001  -0.00001  -2.18397
   D88        0.83603   0.00000  -0.00004   0.00000  -0.00004   0.83599
   D89        2.27471   0.00000   0.00000  -0.00001  -0.00001   2.27470
   D90       -0.98849   0.00000  -0.00003   0.00000  -0.00004  -0.98853
   D91        0.86419   0.00000   0.00000  -0.00001  -0.00001   0.86418
   D92       -2.39901   0.00000  -0.00004   0.00000  -0.00004  -2.39905
   D93       -0.42954   0.00000   0.00013   0.00000   0.00013  -0.42941
   D94        2.59965   0.00000   0.00009   0.00001   0.00009   2.59975
   D95        0.34986   0.00000   0.00013   0.00001   0.00014   0.35000
   D96        1.75994   0.00000   0.00013   0.00001   0.00014   1.76008
   D97       -2.70098   0.00000   0.00012   0.00001   0.00013  -2.70085
   D98       -1.29337   0.00000   0.00012   0.00001   0.00013  -1.29324
   D99       -1.07288   0.00000  -0.00001   0.00000   0.00000  -1.07289
   D100      -3.13485   0.00000  -0.00001   0.00000  -0.00001  -3.13486
   D101       0.90951   0.00000  -0.00001   0.00000  -0.00001   0.90951
   D102       3.09115   0.00000  -0.00001   0.00000  -0.00001   3.09114
   D103       1.02918   0.00000  -0.00001   0.00000  -0.00001   1.02917
   D104      -1.20964   0.00000  -0.00001   0.00000  -0.00001  -1.20965
   D105       1.00375   0.00000  -0.00001   0.00000   0.00000   1.00374
   D106      -1.05822   0.00000  -0.00001   0.00000  -0.00001  -1.05822
   D107       2.98614   0.00000  -0.00001   0.00000  -0.00001   2.98614
   D108      -3.08106   0.00000   0.00000   0.00000   0.00000  -3.08107
   D109       1.08087   0.00000   0.00000   0.00000   0.00000   1.08087
   D110      -1.00432   0.00000   0.00000   0.00000   0.00000  -1.00432
   D111      -1.03059   0.00000   0.00000   0.00000   0.00000  -1.03059
   D112       3.13135   0.00000   0.00000   0.00000   0.00000   3.13134
   D113       1.04615   0.00000   0.00000   0.00000   0.00000   1.04615
   D114       1.21164   0.00000   0.00000   0.00000   0.00000   1.21164
   D115      -0.90961   0.00000   0.00000   0.00000   0.00000  -0.90961
   D116      -2.99480   0.00000   0.00000   0.00000   0.00000  -2.99480
   D117      -0.76115   0.00000  -0.00001   0.00000   0.00000  -0.76115
   D118      -2.92083   0.00000  -0.00001   0.00000   0.00000  -2.92083
   D119       1.31467   0.00000  -0.00001   0.00000   0.00000   1.31467
   D120      -2.77796   0.00000  -0.00001   0.00000   0.00000  -2.77797
   D121       1.34554   0.00000  -0.00001   0.00000   0.00000   1.34554
   D122      -0.70214   0.00000  -0.00001   0.00000   0.00000  -0.70215
   D123       1.27531   0.00000  -0.00001   0.00000   0.00000   1.27531
   D124      -0.88437   0.00000  -0.00001   0.00000   0.00000  -0.88437
   D125      -2.93205   0.00000  -0.00001   0.00000   0.00000  -2.93205
   D126      -3.10373   0.00000   0.00000   0.00000   0.00000  -3.10374
   D127       0.00474   0.00000   0.00000   0.00000   0.00000   0.00474
   D128      -2.53986   0.00000   0.00003  -0.00001   0.00002  -2.53984
   D129      -0.52783   0.00000   0.00003   0.00000   0.00003  -0.52781
   D130       1.51264   0.00000   0.00003   0.00000   0.00003   1.51266
   D131      -0.30100   0.00000   0.00002   0.00000   0.00002  -0.30098
   D132       1.71103   0.00000   0.00002   0.00000   0.00002   1.71105
   D133      -2.53169   0.00000   0.00003   0.00000   0.00002  -2.53166
   D134       1.65425   0.00000   0.00003   0.00000   0.00002   1.65428
   D135      -2.61690   0.00000   0.00003   0.00000   0.00003  -2.61688
   D136      -0.57643   0.00000   0.00003   0.00000   0.00003  -0.57640
   D137      -0.82916   0.00000  -0.00002   0.00001  -0.00002  -0.82917
   D138       2.34569   0.00000  -0.00003   0.00001  -0.00002   2.34567
   D139      -3.03885   0.00000  -0.00002   0.00000  -0.00001  -3.03887
   D140       0.13600   0.00000  -0.00002   0.00001  -0.00001   0.13598
   D141       1.25719   0.00000  -0.00002   0.00001  -0.00002   1.25717
   D142      -1.85115   0.00000  -0.00002   0.00001  -0.00002  -1.85116
   D143      -2.99960   0.00000   0.00000   0.00000   0.00000  -2.99960
   D144       0.10654   0.00000   0.00000   0.00000   0.00000   0.10654
   D145       2.73637   0.00000   0.00000  -0.00001  -0.00001   2.73636
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000634     0.001800     YES
 RMS     Displacement     0.000079     0.001200     YES
 Predicted change in Energy=-1.129486D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5428         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5112         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4737         -DE/DX =    0.0                 !
 ! R4    R(1,41)                 1.0867         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5248         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5256         -DE/DX =    0.0                 !
 ! R7    R(2,40)                 1.0879         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0861         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0853         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0833         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0866         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0863         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0846         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2157         -DE/DX =    0.0                 !
 ! R15   R(11,42)                1.2978         -DE/DX =    0.0                 !
 ! R16   R(12,16)                2.0218         -DE/DX =    0.0                 !
 ! R17   R(13,14)                1.0075         -DE/DX =    0.0                 !
 ! R18   R(13,15)                1.0101         -DE/DX =    0.0                 !
 ! R19   R(13,16)                2.0506         -DE/DX =    0.0                 !
 ! R20   R(16,28)                2.0468         -DE/DX =    0.0                 !
 ! R21   R(16,30)                2.0271         -DE/DX =    0.0                 !
 ! R22   R(16,33)                2.4776         -DE/DX =    0.0                 !
 ! R23   R(16,35)                2.5595         -DE/DX =    0.0                 !
 ! R24   R(17,21)                1.0878         -DE/DX =    0.0                 !
 ! R25   R(18,20)                1.0861         -DE/DX =    0.0                 !
 ! R26   R(19,20)                1.0833         -DE/DX =    0.0                 !
 ! R27   R(20,21)                1.5247         -DE/DX =    0.0                 !
 ! R28   R(20,27)                1.0853         -DE/DX =    0.0                 !
 ! R29   R(21,23)                1.5257         -DE/DX =    0.0                 !
 ! R30   R(21,26)                1.5432         -DE/DX =    0.0                 !
 ! R31   R(22,23)                1.0865         -DE/DX =    0.0                 !
 ! R32   R(23,24)                1.0866         -DE/DX =    0.0                 !
 ! R33   R(23,32)                1.0847         -DE/DX =    0.0                 !
 ! R34   R(25,29)                1.2981         -DE/DX =    0.0                 !
 ! R35   R(25,31)                0.9613         -DE/DX =    0.0                 !
 ! R36   R(26,28)                1.4738         -DE/DX =    0.0                 !
 ! R37   R(26,29)                1.511          -DE/DX =    0.0                 !
 ! R38   R(26,44)                1.0864         -DE/DX =    0.0                 !
 ! R39   R(28,45)                1.0101         -DE/DX =    0.0                 !
 ! R40   R(28,46)                1.0074         -DE/DX =    0.0                 !
 ! R41   R(29,30)                1.2155         -DE/DX =    0.0                 !
 ! R42   R(33,37)                0.9536         -DE/DX =    0.0                 !
 ! R43   R(33,38)                0.9536         -DE/DX =    0.0                 !
 ! R44   R(34,36)                0.9519         -DE/DX =    0.0                 !
 ! R45   R(34,39)                0.9616         -DE/DX =    0.0                 !
 ! R46   R(35,39)                2.2805         -DE/DX =    0.0                 !
 ! R47   R(42,43)                0.9614         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             115.9083         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             112.8122         -DE/DX =    0.0                 !
 ! A3    A(2,1,41)             108.5455         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.1442         -DE/DX =    0.0                 !
 ! A5    A(11,1,41)            104.4696         -DE/DX =    0.0                 !
 ! A6    A(13,1,41)            107.3424         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.9922         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              112.7725         -DE/DX =    0.0                 !
 ! A9    A(1,2,40)             103.6698         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.6796         -DE/DX =    0.0                 !
 ! A11   A(3,2,40)             107.0153         -DE/DX =    0.0                 !
 ! A12   A(7,2,40)             108.1066         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              111.2592         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.2776         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.9362         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.8406         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.3849         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              108.0047         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              112.725          -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.2946         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.728          -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              108.0145         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.2309         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.6376         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            122.4066         -DE/DX =    0.0                 !
 ! A26   A(1,11,42)            115.4718         -DE/DX =    0.0                 !
 ! A27   A(12,11,42)           122.0852         -DE/DX =    0.0                 !
 ! A28   A(11,12,16)           114.9999         -DE/DX =    0.0                 !
 ! A29   A(1,13,14)            109.3987         -DE/DX =    0.0                 !
 ! A30   A(1,13,15)            110.3782         -DE/DX =    0.0                 !
 ! A31   A(1,13,16)            111.7221         -DE/DX =    0.0                 !
 ! A32   A(14,13,15)           106.4973         -DE/DX =    0.0                 !
 ! A33   A(14,13,16)           114.4399         -DE/DX =    0.0                 !
 ! A34   A(15,13,16)           104.1317         -DE/DX =    0.0                 !
 ! A35   A(12,16,13)            80.5559         -DE/DX =    0.0                 !
 ! A36   A(12,16,30)            93.2222         -DE/DX =    0.0                 !
 ! A37   A(12,16,33)            84.9662         -DE/DX =    0.0                 !
 ! A38   A(12,16,35)            96.6565         -DE/DX =    0.0                 !
 ! A39   A(13,16,28)           104.2931         -DE/DX =    0.0                 !
 ! A40   A(13,16,33)            86.8786         -DE/DX =    0.0                 !
 ! A41   A(13,16,35)            92.6213         -DE/DX =    0.0                 !
 ! A42   A(28,16,30)            80.4813         -DE/DX =    0.0                 !
 ! A43   A(28,16,33)            86.5254         -DE/DX =    0.0                 !
 ! A44   A(28,16,35)            91.9293         -DE/DX =    0.0                 !
 ! A45   A(30,16,33)            83.1836         -DE/DX =    0.0                 !
 ! A46   A(30,16,35)            97.471          -DE/DX =    0.0                 !
 ! A47   A(18,20,19)           108.3667         -DE/DX =    0.0                 !
 ! A48   A(18,20,21)           111.2673         -DE/DX =    0.0                 !
 ! A49   A(18,20,27)           107.8486         -DE/DX =    0.0                 !
 ! A50   A(19,20,21)           111.938          -DE/DX =    0.0                 !
 ! A51   A(19,20,27)           108.0088         -DE/DX =    0.0                 !
 ! A52   A(21,20,27)           109.2738         -DE/DX =    0.0                 !
 ! A53   A(17,21,20)           107.0203         -DE/DX =    0.0                 !
 ! A54   A(17,21,23)           108.1176         -DE/DX =    0.0                 !
 ! A55   A(17,21,26)           103.7434         -DE/DX =    0.0                 !
 ! A56   A(20,21,23)           111.6796         -DE/DX =    0.0                 !
 ! A57   A(20,21,26)           113.0268         -DE/DX =    0.0                 !
 ! A58   A(23,21,26)           112.6596         -DE/DX =    0.0                 !
 ! A59   A(21,23,22)           111.2829         -DE/DX =    0.0                 !
 ! A60   A(21,23,24)           112.7366         -DE/DX =    0.0                 !
 ! A61   A(21,23,32)           109.7383         -DE/DX =    0.0                 !
 ! A62   A(22,23,24)           108.0132         -DE/DX =    0.0                 !
 ! A63   A(22,23,32)           107.6058         -DE/DX =    0.0                 !
 ! A64   A(24,23,32)           107.2527         -DE/DX =    0.0                 !
 ! A65   A(29,25,31)           110.4865         -DE/DX =    0.0                 !
 ! A66   A(21,26,28)           112.7306         -DE/DX =    0.0                 !
 ! A67   A(21,26,29)           115.5832         -DE/DX =    0.0                 !
 ! A68   A(21,26,44)           108.6964         -DE/DX =    0.0                 !
 ! A69   A(28,26,29)           107.1704         -DE/DX =    0.0                 !
 ! A70   A(28,26,44)           107.388          -DE/DX =    0.0                 !
 ! A71   A(29,26,44)           104.6992         -DE/DX =    0.0                 !
 ! A72   A(16,28,26)           111.8489         -DE/DX =    0.0                 !
 ! A73   A(16,28,45)           103.9651         -DE/DX =    0.0                 !
 ! A74   A(16,28,46)           114.3816         -DE/DX =    0.0                 !
 ! A75   A(26,28,45)           110.4546         -DE/DX =    0.0                 !
 ! A76   A(26,28,46)           109.4273         -DE/DX =    0.0                 !
 ! A77   A(45,28,46)           106.4799         -DE/DX =    0.0                 !
 ! A78   A(25,29,26)           115.4122         -DE/DX =    0.0                 !
 ! A79   A(25,29,30)           122.0863         -DE/DX =    0.0                 !
 ! A80   A(26,29,30)           122.473          -DE/DX =    0.0                 !
 ! A81   A(16,30,29)           114.7011         -DE/DX =    0.0                 !
 ! A82   A(16,33,37)           124.5507         -DE/DX =    0.0                 !
 ! A83   A(16,33,38)           129.0944         -DE/DX =    0.0                 !
 ! A84   A(37,33,38)           106.0732         -DE/DX =    0.0                 !
 ! A85   A(36,34,39)           105.2563         -DE/DX =    0.0                 !
 ! A86   A(16,35,39)           103.6026         -DE/DX =    0.0                 !
 ! A87   A(11,42,43)           110.5372         -DE/DX =    0.0                 !
 ! A88   L(12,16,28,13,-1)     184.849          -DE/DX =    0.0                 !
 ! A89   L(13,16,30,12,-1)     173.7781         -DE/DX =    0.0                 !
 ! A90   L(33,16,35,12,-1)     181.6227         -DE/DX =    0.0                 !
 ! A91   L(34,39,35,2,-1)      178.4219         -DE/DX =    0.0                 !
 ! A92   L(12,16,28,13,-2)     188.9781         -DE/DX =    0.0                 !
 ! A93   L(13,16,30,12,-2)     170.5238         -DE/DX =    0.0                 !
 ! A94   L(33,16,35,12,-2)     180.7737         -DE/DX =    0.0                 !
 ! A95   L(34,39,35,2,-2)      180.8577         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -76.9613         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            50.8705         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,40)          167.5492         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           158.9941         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -73.174          -DE/DX =    0.0                 !
 ! D6    D(13,1,2,40)           43.5046         -DE/DX =    0.0                 !
 ! D7    D(41,1,2,3)            40.1653         -DE/DX =    0.0                 !
 ! D8    D(41,1,2,7)           167.9972         -DE/DX =    0.0                 !
 ! D9    D(41,1,2,40)          -75.3242         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)         -136.6112         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,42)           45.5398         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          -9.6751         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,42)         172.4759         -DE/DX =    0.0                 !
 ! D14   D(41,1,11,12)         104.0135         -DE/DX =    0.0                 !
 ! D15   D(41,1,11,42)         -73.8354         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)          -85.883          -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)           30.9868         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          146.3497         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         145.3758         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)         -97.7544         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)          17.6085         -DE/DX =    0.0                 !
 ! D22   D(41,1,13,14)          33.6435         -DE/DX =    0.0                 !
 ! D23   D(41,1,13,15)         150.5133         -DE/DX =    0.0                 !
 ! D24   D(41,1,13,16)         -94.1238         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -52.0684         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -171.038          -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             69.3666         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            179.5306         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             60.5609         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -59.0344         -DE/DX =    0.0                 !
 ! D31   D(40,2,3,4)            61.4049         -DE/DX =    0.0                 !
 ! D32   D(40,2,3,5)           -57.5647         -DE/DX =    0.0                 !
 ! D33   D(40,2,3,6)          -177.1601         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             52.4041         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -69.1364         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           171.8348         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -179.0781         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             59.3814         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -59.6474         -DE/DX =    0.0                 !
 ! D40   D(40,2,7,8)           -61.6075         -DE/DX =    0.0                 !
 ! D41   D(40,2,7,9)           176.852          -DE/DX =    0.0                 !
 ! D42   D(40,2,7,10)           57.8232         -DE/DX =    0.0                 !
 ! D43   D(1,11,12,16)          -3.742          -DE/DX =    0.0                 !
 ! D44   D(42,11,12,16)        173.9659         -DE/DX =    0.0                 !
 ! D45   D(1,11,42,43)         177.7821         -DE/DX =    0.0                 !
 ! D46   D(12,11,42,43)         -0.0744         -DE/DX =    0.0                 !
 ! D47   D(11,12,16,13)         11.1717         -DE/DX =    0.0                 !
 ! D48   D(11,12,16,30)       -159.3521         -DE/DX =    0.0                 !
 ! D49   D(11,12,16,33)        -76.4922         -DE/DX =    0.0                 !
 ! D50   D(11,12,16,35)        102.7341         -DE/DX =    0.0                 !
 ! D51   D(11,12,28,26)       -140.3467         -DE/DX =    0.0                 !
 ! D52   D(11,12,28,45)        100.0812         -DE/DX =    0.0                 !
 ! D53   D(11,12,28,46)        -18.5102         -DE/DX =    0.0                 !
 ! D54   D(1,13,16,12)         -16.0379         -DE/DX =    0.0                 !
 ! D55   D(1,13,16,28)         154.984          -DE/DX =    0.0                 !
 ! D56   D(1,13,16,33)          69.373          -DE/DX =    0.0                 !
 ! D57   D(1,13,16,35)        -112.3542         -DE/DX =    0.0                 !
 ! D58   D(14,13,16,12)       -141.0516         -DE/DX =    0.0                 !
 ! D59   D(14,13,16,28)         29.9703         -DE/DX =    0.0                 !
 ! D60   D(14,13,16,33)        -55.6407         -DE/DX =    0.0                 !
 ! D61   D(14,13,16,35)        122.6322         -DE/DX =    0.0                 !
 ! D62   D(15,13,16,12)        103.0948         -DE/DX =    0.0                 !
 ! D63   D(15,13,16,28)        -85.8833         -DE/DX =    0.0                 !
 ! D64   D(15,13,16,33)       -171.4943         -DE/DX =    0.0                 !
 ! D65   D(15,13,16,35)          6.7785         -DE/DX =    0.0                 !
 ! D66   D(1,13,30,29)         140.5183         -DE/DX =    0.0                 !
 ! D67   D(14,13,30,29)         19.2896         -DE/DX =    0.0                 !
 ! D68   D(15,13,30,29)        -99.6324         -DE/DX =    0.0                 !
 ! D69   D(13,16,28,26)       -153.011          -DE/DX =    0.0                 !
 ! D70   D(13,16,28,45)         87.8001         -DE/DX =    0.0                 !
 ! D71   D(13,16,28,46)        -27.8996         -DE/DX =    0.0                 !
 ! D72   D(30,16,28,26)         16.5361         -DE/DX =    0.0                 !
 ! D73   D(30,16,28,45)       -102.6528         -DE/DX =    0.0                 !
 ! D74   D(30,16,28,46)        141.6476         -DE/DX =    0.0                 !
 ! D75   D(33,16,28,26)        -67.1263         -DE/DX =    0.0                 !
 ! D76   D(33,16,28,45)        173.6848         -DE/DX =    0.0                 !
 ! D77   D(33,16,28,46)         57.9852         -DE/DX =    0.0                 !
 ! D78   D(35,16,28,26)        113.79           -DE/DX =    0.0                 !
 ! D79   D(35,16,28,45)         -5.3989         -DE/DX =    0.0                 !
 ! D80   D(35,16,28,46)       -121.0986         -DE/DX =    0.0                 !
 ! D81   D(12,16,30,29)        159.4284         -DE/DX =    0.0                 !
 ! D82   D(28,16,30,29)        -12.7083         -DE/DX =    0.0                 !
 ! D83   D(33,16,30,29)         74.8934         -DE/DX =    0.0                 !
 ! D84   D(35,16,30,29)       -103.4211         -DE/DX =    0.0                 !
 ! D85   D(12,16,33,37)        -44.3477         -DE/DX =    0.0                 !
 ! D86   D(12,16,33,38)        128.6847         -DE/DX =    0.0                 !
 ! D87   D(13,16,33,37)       -125.1314         -DE/DX =    0.0                 !
 ! D88   D(13,16,33,38)         47.901          -DE/DX =    0.0                 !
 ! D89   D(28,16,33,37)        130.331          -DE/DX =    0.0                 !
 ! D90   D(28,16,33,38)        -56.6366         -DE/DX =    0.0                 !
 ! D91   D(30,16,33,37)         49.5144         -DE/DX =    0.0                 !
 ! D92   D(30,16,33,38)       -137.4532         -DE/DX =    0.0                 !
 ! D93   D(37,33,35,39)        -24.6106         -DE/DX =    0.0                 !
 ! D94   D(38,33,35,39)        148.9492         -DE/DX =    0.0                 !
 ! D95   D(12,16,35,39)         20.0458         -DE/DX =    0.0                 !
 ! D96   D(13,16,35,39)        100.8372         -DE/DX =    0.0                 !
 ! D97   D(28,16,35,39)       -154.7549         -DE/DX =    0.0                 !
 ! D98   D(30,16,35,39)        -74.1048         -DE/DX =    0.0                 !
 ! D99   D(18,20,21,17)        -61.4716         -DE/DX =    0.0                 !
 ! D100  D(18,20,21,23)       -179.6137         -DE/DX =    0.0                 !
 ! D101  D(18,20,21,26)         52.1113         -DE/DX =    0.0                 !
 ! D102  D(19,20,21,17)        177.1098         -DE/DX =    0.0                 !
 ! D103  D(19,20,21,23)         58.9677         -DE/DX =    0.0                 !
 ! D104  D(19,20,21,26)        -69.3074         -DE/DX =    0.0                 !
 ! D105  D(27,20,21,17)         57.5106         -DE/DX =    0.0                 !
 ! D106  D(27,20,21,23)        -60.6315         -DE/DX =    0.0                 !
 ! D107  D(27,20,21,26)        171.0935         -DE/DX =    0.0                 !
 ! D108  D(17,21,23,22)       -176.532          -DE/DX =    0.0                 !
 ! D109  D(17,21,23,24)         61.9294         -DE/DX =    0.0                 !
 ! D110  D(17,21,23,32)        -57.5434         -DE/DX =    0.0                 !
 ! D111  D(20,21,23,22)        -59.0485         -DE/DX =    0.0                 !
 ! D112  D(20,21,23,24)        179.4129         -DE/DX =    0.0                 !
 ! D113  D(20,21,23,32)         59.9401         -DE/DX =    0.0                 !
 ! D114  D(26,21,23,22)         69.4219         -DE/DX =    0.0                 !
 ! D115  D(26,21,23,24)        -52.1167         -DE/DX =    0.0                 !
 ! D116  D(26,21,23,32)       -171.5895         -DE/DX =    0.0                 !
 ! D117  D(17,21,26,28)        -43.6105         -DE/DX =    0.0                 !
 ! D118  D(17,21,26,29)       -167.3511         -DE/DX =    0.0                 !
 ! D119  D(17,21,26,44)         75.3252         -DE/DX =    0.0                 !
 ! D120  D(20,21,26,28)       -159.1656         -DE/DX =    0.0                 !
 ! D121  D(20,21,26,29)         77.0938         -DE/DX =    0.0                 !
 ! D122  D(20,21,26,44)        -40.2298         -DE/DX =    0.0                 !
 ! D123  D(23,21,26,28)         73.0701         -DE/DX =    0.0                 !
 ! D124  D(23,21,26,29)        -50.6705         -DE/DX =    0.0                 !
 ! D125  D(23,21,26,44)       -167.9941         -DE/DX =    0.0                 !
 ! D126  D(31,25,29,26)       -177.8309         -DE/DX =    0.0                 !
 ! D127  D(31,25,29,30)          0.2718         -DE/DX =    0.0                 !
 ! D128  D(21,26,28,16)       -145.5235         -DE/DX =    0.0                 !
 ! D129  D(21,26,28,45)        -30.2426         -DE/DX =    0.0                 !
 ! D130  D(21,26,28,46)         86.6678         -DE/DX =    0.0                 !
 ! D131  D(29,26,28,16)        -17.2462         -DE/DX =    0.0                 !
 ! D132  D(29,26,28,45)         98.0347         -DE/DX =    0.0                 !
 ! D133  D(29,26,28,46)       -145.0549         -DE/DX =    0.0                 !
 ! D134  D(44,26,28,16)         94.7817         -DE/DX =    0.0                 !
 ! D135  D(44,26,28,45)       -149.9374         -DE/DX =    0.0                 !
 ! D136  D(44,26,28,46)        -33.027          -DE/DX =    0.0                 !
 ! D137  D(21,26,29,25)        -47.5073         -DE/DX =    0.0                 !
 ! D138  D(21,26,29,30)        134.3982         -DE/DX =    0.0                 !
 ! D139  D(28,26,29,25)       -174.1135         -DE/DX =    0.0                 !
 ! D140  D(28,26,29,30)          7.792          -DE/DX =    0.0                 !
 ! D141  D(44,26,29,25)         72.0317         -DE/DX =    0.0                 !
 ! D142  D(44,26,29,30)       -106.0628         -DE/DX =    0.0                 !
 ! D143  D(25,29,30,16)       -171.8643         -DE/DX =    0.0                 !
 ! D144  D(26,29,30,16)          6.1042         -DE/DX =    0.0                 !
 ! D145  D(36,34,35,16)        156.7822         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    5       0.021 Angstoms.
 Leave Link  103 at Thu Jul  1 05:26:14 2021, MaxMem=  4294967296 cpu:        81.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.685114   -1.066805   -0.372060
      2          6           0       -4.011836   -0.729489   -1.083528
      3          6           0       -5.204729   -1.485876   -0.509179
      4          1           0       -5.011129   -2.553837   -0.467998
      5          1           0       -6.069069   -1.328973   -1.146496
      6          1           0       -5.457655   -1.145786    0.487790
      7          6           0       -4.277937    0.770914   -1.156421
      8          1           0       -3.444002    1.325119   -1.578510
      9          1           0       -4.491469    1.181917   -0.173764
     10          1           0       -5.140687    0.959576   -1.786125
     11          6           0       -2.476627   -0.419901    0.977664
     12          8           0       -1.415838    0.074773    1.306175
     13          7           0       -1.501290   -0.752894   -1.191771
     14          1           0       -1.297121   -1.532121   -1.796968
     15          1           0       -1.689425    0.036169   -1.793671
     16         29           0        0.078795   -0.137463   -0.038639
     17          1           0        4.131381   -0.670313   -2.017942
     18          1           0        5.378123   -2.075189   -0.412678
     19          1           0        5.665097   -0.669274    0.604977
     20          6           0        5.469136   -0.992940   -0.410111
     21          6           0        4.222843   -0.331778   -0.988236
     22          1           0        4.499991    1.578545    0.004454
     23          6           0        4.344580    1.189018   -0.997840
     24          1           0        3.468985    1.677768   -1.416251
     25          8           0        3.614746   -0.254496    1.876865
     26          6           0        2.917775   -0.819560   -0.324646
     27          1           0        6.328878   -0.729981   -1.018011
     28          7           0        1.729406   -0.583367   -1.163802
     29          6           0        2.623092   -0.239896    1.039264
     30          8           0        1.524375    0.179232    1.346712
     31          1           0        3.341156    0.097950    2.728341
     32          1           0        5.196668    1.484497   -1.600427
     33          8           0        0.203350   -2.467512    0.794336
     34          8           0       -1.563744    3.884225    1.362405
     35         17           0       -0.018465    2.245089   -0.968779
     36          1           0       -1.316655    4.797738    1.259666
     37          1           0        0.175444   -2.715009    1.714879
     38          1           0        0.195667   -3.283645    0.301165
     39          1           0       -1.095083    3.415455    0.665797
     40          1           0       -3.860560   -1.095664   -2.096744
     41          1           0       -2.664011   -2.133983   -0.167861
     42          8           0       -3.494264   -0.465776    1.781745
     43          1           0       -3.273766   -0.066326    2.627926
     44          1           0        2.990571   -1.890800   -0.159037
     45          1           0        1.860866    0.236311   -1.739223
     46          1           0        1.605414   -1.358696   -1.794930
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542777   0.000000
     3  C    2.557905   1.524792   0.000000
     4  H    2.762392   2.169265   1.086149   0.000000
     5  H    3.481327   2.143725   1.085300   1.754962   0.000000
     6  H    2.903887   2.175485   1.083319   1.759410   1.754502
     7  C    2.555292   1.525559   2.524077   3.473538   2.760032
     8  H    2.784372   2.188345   3.485013   4.328443   3.757901
     9  H    2.891191   2.170528   2.781791   3.783184   3.120833
    10  H    3.483624   2.149625   2.759516   3.754773   2.551172
    11  C    1.511193   2.588672   3.284744   3.614875   4.271313
    12  O    2.393896   3.618940   4.481834   4.794101   5.444141
    13  N    1.473738   2.512987   3.836489   4.010761   4.604185
    14  H    2.042892   2.919399   4.114601   4.074790   4.820360
    15  H    2.056435   2.546396   4.040285   4.415797   4.632897
    16  Cu   2.934968   4.263279   5.473139   5.650711   6.359503
    17  H    7.023585   8.196867   9.492337   9.462319  10.258774
    18  H    8.126148   9.509589  10.599686  10.400418  11.494935
    19  H    8.416571   9.823325  10.957249  10.894249  11.882488
    20  C    8.154674   9.508509  10.685701  10.596023  11.566563
    21  C    6.974225   8.244828   9.510024   9.511804  10.341320
    22  H    7.665858   8.886053  10.189999  10.380809  11.021950
    23  C    7.409247   8.574247   9.928905  10.090539  10.714779
    24  H    6.818794   7.865639   9.277108   9.524599  10.004386
    25  O    6.738379   8.194773   9.219145   9.229901  10.201544
    26  C    5.608542   6.971623   8.151877   8.117621   9.038712
    27  H    9.043383  10.340922  11.569546  11.498901  12.413074
    28  N    4.510937   5.743662   7.023196   7.057032   7.834057
    29  C    5.554517   6.983424   8.076194   8.118342   9.028693
    30  O    4.714508   6.114039   7.176194   7.312705   8.133337
    31  H    6.876415   8.323551   9.274815   9.327873  10.276324
    32  H    8.374994   9.485013  10.872120  11.035835  11.620607
    33  O    3.415506   4.931013   5.648900   5.365792   6.663808
    34  O    5.364563   5.767331   6.752598   7.528844   7.332802
    35  Cl   4.293685   4.980793   6.405362   6.943138   7.029604
    36  H    6.239236   6.580638   7.598008   8.407117   8.118599
    37  H    3.905724   5.413565   5.950081   5.629517   7.007318
    38  H    3.696825   5.113137   5.749166   5.313657   6.720371
    39  H    4.867853   5.361730   6.503291   7.228648   7.108766
    40  H    2.087353   1.087922   2.116463   2.470403   2.415557
    41  H    1.086744   2.151205   2.644199   2.403189   3.633207
    42  O    2.377990   2.923562   3.035561   3.423773   3.993662
    43  H    3.216735   3.841800   3.947806   4.334846   4.863565
    44  H    5.739142   7.158005   8.212765   8.035066   9.130598
    45  H    4.922721   5.987598   7.375742   7.524975   8.104648
    46  H    4.529724   5.696973   6.931622   6.853302   7.701886
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.787275   0.000000
     8  H    3.798653   1.086623   0.000000
     9  H    2.605642   1.086340   1.758125   0.000000
    10  H    3.115078   1.084646   1.747988   1.752320   0.000000
    11  C    3.106994   3.035964   3.242674   2.819787   4.079057
    12  O    4.300675   3.839349   3.741420   3.588244   4.921351
    13  N    4.316029   3.167492   2.870860   3.704187   4.065836
    14  H    4.762291   3.820933   3.580592   4.494958   4.580575
    15  H    4.560881   2.765200   2.187745   3.433408   3.572666
    16  Cu   5.652089   4.588649   4.113447   4.758816   5.612503
    17  H    9.922418   8.575313   7.846100   9.010288   9.417087
    18  H   10.912777  10.094203   9.526339  10.395896  11.033653
    19  H   11.133571  10.200029   9.577104  10.353221  11.186397
    20  C   10.964686   9.933458   9.283458  10.198016  10.875389
    21  C    9.826154   8.573650   7.866018   8.882222   9.485774
    22  H   10.334907   8.891115   8.104137   9.001968   9.825068
    23  C   10.185392   8.634105   7.811384   8.874397   9.520731
    24  H    9.554199   7.804146   6.923877   8.072079   8.647488
    25  O    9.221300   8.517437   8.016279   8.484049   9.568128
    26  C    8.421063   7.416180   6.829644   7.676299   8.380934
    27  H   11.889604  10.713374  10.002339  11.020346  11.618757
    28  N    7.395804   6.158108   5.529779   6.541841   7.068672
    29  C    8.150044   7.312111   6.790555   7.355947   8.348521
    30  O    7.158363   6.346857   5.878329   6.285508   7.405853
    31  H    9.164389   8.578744   8.129778   8.423017   9.646993
    32  H   11.171107   9.511808   8.642168   9.797292  10.352339
    33  O    5.821331   5.863001   5.772142   6.024688   6.852914
    34  O    6.420943   4.837772   4.328207   4.270113   5.591183
    35  Cl   6.573007   4.511265   3.598948   4.665850   5.343946
    36  H    7.284857   5.551755   4.963863   5.020790   6.215428
    37  H    5.974948   6.342604   6.345820   6.366559   7.349888
    38  H    6.046926   6.211050   6.166123   6.491229   7.130104
    39  H    6.314162   4.521575   3.863139   4.150782   5.330119
    40  H    3.038592   2.131319   2.510433   3.046846   2.441151
    41  H    3.034939   3.467050   3.816242   3.786137   4.280516
    42  O    2.447782   3.282738   3.808037   2.744691   4.179957
    43  H    3.242651   4.003825   4.433870   3.300058   4.901196
    44  H    8.505643   7.804531   7.332174   8.088432   8.768661
    45  H    7.773707   6.189536   5.417837   6.610370   7.038967
    46  H    7.425839   6.289416   5.722439   6.801094   7.133326
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215688   0.000000
    13  N    2.401793   2.632882   0.000000
    14  H    3.213541   3.496527   1.007543   0.000000
    15  H    2.916845   3.112135   1.010099   1.616616   0.000000
    16  Cu   2.764565   2.021755   2.050643   2.632477   2.497376
    17  H    7.259623   6.509727   5.693537   5.500926   5.867810
    18  H    8.146786   7.330395   7.048530   6.838864   7.504345
    19  H    8.154064   7.154364   7.388667   7.415277   7.767893
    20  C    8.086374   7.175550   7.018223   6.927938   7.363308
    21  C    6.982508   6.101174   5.743210   5.706564   5.978212
    22  H    7.322167   6.241221   6.548430   6.821134   6.627295
    23  C    7.281490   6.303367   6.163022   6.314428   6.194483
    24  H    6.743986   5.817447   5.537341   5.758828   5.426461
    25  O    6.159606   5.073547   5.986548   6.265446   6.456899
    26  C    5.563749   4.715889   4.503830   4.521153   4.910865
    27  H    9.034146   8.125891   7.832130   7.707533   8.092084
    28  N    4.722638   4.052961   3.235262   3.234331   3.531142
    29  C    5.103266   4.059952   4.717119   5.008206   5.167159
    30  O    4.062410   2.942347   4.058005   4.557663   4.495662
    31  H    6.097511   4.965087   6.288124   6.682003   6.764551
    32  H    8.315813   7.359408   7.073582   7.162954   7.039408
    33  O    3.377661   3.057280   3.128950   3.137072   4.068021
    34  O    4.416660   3.812737   5.294392   6.276108   4.978368
    35  Cl   4.115018   3.440689   3.352074   4.072858   2.889962
    36  H    5.352459   4.724235   6.070679   7.029260   5.668718
    37  H    3.583920   3.237607   3.887151   3.987573   4.832870
    38  H    3.974901   3.858234   3.393114   3.114228   4.354662
    39  H    4.088506   3.416595   4.581561   5.530329   4.221587
    40  H    3.438591   4.350454   2.550024   2.617552   2.467130
    41  H    2.070125   2.934165   2.075505   2.210117   2.881430
    42  O    1.297782   2.199595   3.591125   4.332634   4.036458
    43  H    1.866498   2.284476   4.266513   5.063138   4.697996
    44  H    5.774590   5.042496   4.747440   4.603887   5.318609
    45  H    5.160032   4.476307   3.547157   3.619885   3.556344
    46  H    5.023114   4.560663   3.222175   2.907712   3.577934
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.541479   0.000000
    18  H    5.654871   2.470812   0.000000
    19  H    5.648349   3.038419   1.759140   0.000000
    20  C    5.470431   2.116317   1.086072   1.083311   0.000000
    21  C    4.255893   1.087780   2.169198   2.175392   1.524668
    22  H    4.742733   3.046854   3.780858   2.602074   2.779144
    23  C    4.569086   2.131472   3.473568   2.786761   2.524083
    24  H    4.084883   2.512824   4.328586   3.796957   3.485055
    25  O    4.023158   3.950865   3.415616   2.448200   3.035510
    26  C    2.933746   2.088628   2.763632   2.904232   2.558673
    27  H    6.354037   2.415039   1.754979   1.754531   1.085287
    28  N    2.046788   2.550804   4.012836   4.315742   3.836846
    29  C    2.765107   3.436089   3.614780   3.102704   3.281423
    30  O    2.027115   4.340404   4.798879   4.291353   4.474545
    31  H    4.284227   4.872564   4.328714   3.240063   3.945658
    32  H    5.591294   2.439746   3.756999   3.118006   2.762026
    33  O    2.477597   5.154441   5.328140   5.753277   5.599425
    34  O    4.564519   8.037724   9.319606   8.576957   8.740135
    35  Cl   2.559526   5.178951   6.935215   6.578229   6.396148
    36  H    5.290471   8.385904   9.739297   8.891665   9.075630
    37  H    3.118959   5.810695   5.657184   5.962651   5.958547
    38  H    3.166637   5.262852   5.369151   6.069753   5.793334
    39  H    3.807551   7.156248   8.556440   7.898655   7.980006
    40  H    4.546698   8.003641   9.441865   9.910563   9.481483
    41  H    3.394963   7.193226   8.046074   8.492155   8.216371
    42  O    4.023473   8.522319   9.280353   9.236888   9.242547
    43  H    4.284308   8.762711   9.388077   9.184724   9.301969
    44  H    3.401048   2.499313   2.408056   3.037916   2.648108
    45  H    2.491479   2.460669   4.412918   4.559335   4.036981
    46  H    2.628029   2.627569   4.081337   4.766118   4.120661
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170617   0.000000
    23  C    1.525691   1.086497   0.000000
    24  H    2.188556   1.758187   1.086560   0.000000
    25  O    2.929942   2.765795   3.298533   3.820930   0.000000
    26  C    1.543206   2.891820   2.554085   2.780663   2.377334
    27  H    2.143557   3.117619   2.760507   3.759633   3.996612
    28  N    2.512240   3.703354   3.163547   2.864018   3.592815
    29  C    2.584261   2.810749   3.025741   3.228394   1.298140
    30  O    3.604836   3.551623   3.803965   3.696090   2.199735
    31  H    3.843824   3.309777   4.010201   4.437320   0.961291
    32  H    2.149876   1.752098   1.084654   1.748189   4.197396
    33  O    4.888276   5.954462   5.807916   5.721400   4.207961
    34  O    7.535568   6.627901   6.909645   6.157738   6.649093
    35  Cl   4.962793   4.669894   4.489130   3.561514   5.248413
    36  H    7.877248   6.765510   7.082992   6.308493   7.086940
    37  H    5.419230   6.329445   6.323130   6.320434   4.231922
    38  H    5.156958   6.500472   6.237436   6.187063   4.832047
    39  H    6.712519   5.925915   6.108571   5.308973   6.092431
    40  H    8.194737   9.025810   8.587881   7.866208   8.507487
    41  H    7.165872   8.070656   7.800741   7.328136   6.865579
    42  O    8.200274   8.440742   8.480089   7.956683   7.112785
    43  H    8.327439   8.367766   8.530022   8.053690   6.931890
    44  H    2.153280   3.787008   3.467306   3.813679   2.685513
    45  H    2.542763   3.436129   2.761546   2.183611   4.048837
    46  H    2.925107   4.499305   3.824818   3.582794   4.328828
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.482012   0.000000
    28  N    1.473836   4.604118   0.000000
    29  C    1.510993   4.266781   2.402113   0.000000
    30  O    2.394282   5.431559   2.631782   1.215471   0.000000
    31  H    3.215868   4.862829   4.267401   1.866209   2.283900
    32  H    3.482765   2.554412   4.060617   4.069987   4.886213
    33  O    3.366893   6.620099   3.116593   3.298092   3.009233
    34  O    6.712358   9.447262   6.098028   5.885778   4.823246
    35  Cl   4.292841   7.010151   3.330653   4.145504   3.465489
    36  H    7.210720   9.705548   6.641383   6.399057   5.423064
    37  H    3.908039   7.019528   3.904548   3.545930   3.214311
    38  H    3.724678   6.773309   3.433655   3.962523   3.853590
    39  H    5.917716   8.668047   5.226447   5.227417   4.218808
    40  H    7.011590  10.252905   5.690391   7.252905   6.517690
    41  H    5.736604   9.141447   4.764286   5.744404   5.018713
    42  O    6.758424  10.217757   5.998067   6.166388   5.078585
    43  H    6.900741  10.292914   6.298910   6.109575   4.972320
    44  H    1.086407   3.637256   2.075927   2.072789   2.949923
    45  H    2.057413   4.627851   1.010081   2.920231   3.104751
    46  H    2.043207   4.828043   1.007388   3.212482   3.498815
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.909549   0.000000
    33  O    4.490857   6.803418   0.000000
    34  O    6.345054   7.761459   6.617393   0.000000
    35  Cl   5.437459   5.308021   5.036505   3.241771   0.000000
    36  H    6.777921   7.847361   7.437123   0.951900   3.628675
    37  H    4.354490   7.337561   0.953642   6.833660   5.642889
    38  H    5.217324   7.166676   0.953599   7.456549   5.676752
    39  H    5.911019   6.960640   6.025923   0.961588   2.280505
    40  H    8.750479   9.430639   5.172589   6.483855   5.214847
    41  H    7.030757   8.771313   3.042831   6.306436   5.178481
    42  O    6.923641   9.527589   4.319059   4.777580   5.195706
    43  H    6.617724   9.593346   4.606309   4.486934   5.373632
    44  H    3.523491   4.282184   3.001686   7.510492   5.178374
    45  H    4.708453   3.564381   4.059179   5.886877   2.856686
    46  H    5.059110   4.584614   3.146356   6.892065   4.038165
                   36         37         38         39         40
    36  H    0.000000
    37  H    7.673001   0.000000
    38  H    8.277354   1.523923   0.000000
    39  H    1.520684   6.348023   6.832052   0.000000
    40  H    7.243557   5.782739   5.195210   5.969061   0.000000
    41  H    7.204302   3.456125   3.117606   5.826902   2.496082
    42  O    5.720064   4.304680   4.873202   4.697378   3.946341
    43  H    5.418628   4.443673   5.272754   4.551857   4.870972
    44  H    8.080932   3.480779   3.156468   6.747538   7.164144
    45  H    6.316374   4.845797   4.396153   4.962732   5.885295
    46  H    7.467980   4.025314   3.175914   6.011687   5.480616
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.696887   0.000000
    43  H    3.530359   0.961355   0.000000
    44  H    5.659816   6.917400   7.094913   0.000000
    45  H    5.344342   6.447291   6.747446   2.880594   0.000000
    46  H    4.634266   6.292585   6.711057   2.208606   1.616294
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.63D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.683663   -1.078799   -0.368294
      2          6           0       -4.010565   -0.746651   -1.081855
      3          6           0       -5.202569   -1.502329   -0.504736
      4          1           0       -5.007354   -2.569801   -0.458765
      5          1           0       -6.066849   -1.349558   -1.143138
      6          1           0       -5.456484   -1.158243    0.490609
      7          6           0       -4.278927    0.753007   -1.161476
      8          1           0       -3.445643    1.306626   -1.585613
      9          1           0       -4.493550    1.168003   -0.180736
     10          1           0       -5.141668    0.937575   -1.792404
     11          6           0       -2.476801   -0.425643    0.978665
     12          8           0       -1.416925    0.072098    1.305488
     13          7           0       -1.499936   -0.766685   -1.188830
     14          1           0       -1.294290   -1.548254   -1.790497
     15          1           0       -1.688994    0.019432   -1.794285
     16         29           0        0.078663   -0.143765   -0.037686
     17          1           0        4.132991   -0.679110   -2.012745
     18          1           0        5.381125   -2.074996   -0.400734
     19          1           0        5.665470   -0.664178    0.610855
     20          6           0        5.470482   -0.992608   -0.402889
     21          6           0        4.223450   -0.335907   -0.984497
     22          1           0        4.497208    1.579188   -0.000097
     23          6           0        4.342865    1.185017   -1.000738
     24          1           0        3.466719    1.670579   -1.421703
     25          8           0        3.613888   -0.246948    1.879955
     26          6           0        2.918818   -0.822763   -0.319371
     27          1           0        6.330106   -0.731010   -1.011542
     28          7           0        1.730484   -0.592087   -1.160110
     29          6           0        2.622606   -0.237554    1.041838
     30          8           0        1.523105    0.181239    1.346928
     31          1           0        3.339359    0.108822    2.729744
     32          1           0        5.194783    1.479146   -1.604225
     33          8           0        0.206391   -2.469931    0.805595
     34          8           0       -1.570686    3.881529    1.344880
     35         17           0       -0.021804    2.234519   -0.978349
     36          1           0       -1.324947    4.794958    1.238236
     37          1           0        0.178431   -2.713417    1.727205
     38          1           0        0.200190   -3.288238    0.316018
     39          1           0       -1.100981    3.410416    0.650561
     40          1           0       -3.858252   -1.117049   -2.093379
     41          1           0       -2.661024   -2.145035   -0.159390
     42          8           0       -3.494745   -0.469538    1.782469
     43          1           0       -3.275257   -0.066029    2.626986
     44          1           0        2.993176   -1.893151   -0.149014
     45          1           0        1.860960    0.225251   -1.739072
     46          1           0        1.607976   -1.370375   -1.787876
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4440666      0.1539896      0.1408161
 Leave Link  202 at Thu Jul  1 05:26:14 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37925-102.72980 -39.75343 -34.83288 -34.83151
 Alpha  occ. eigenvalues --  -34.79524 -19.77290 -19.77264 -19.73395 -19.73332
 Alpha  occ. eigenvalues --  -19.70929 -19.67193 -14.85420 -14.85414 -10.78084
 Alpha  occ. eigenvalues --  -10.78035 -10.66664 -10.66637 -10.61110 -10.61090
 Alpha  occ. eigenvalues --  -10.57812 -10.57781 -10.57284 -10.57279  -9.80649
 Alpha  occ. eigenvalues --   -7.45536  -7.45471  -7.45439  -4.78330  -3.23462
 Alpha  occ. eigenvalues --   -3.23265  -3.16028  -1.32248  -1.32185  -1.22523
 Alpha  occ. eigenvalues --   -1.22345  -1.18208  -1.14468  -1.08554  -1.08359
 Alpha  occ. eigenvalues --   -0.93969  -0.93854  -0.86036  -0.85838  -0.84448
 Alpha  occ. eigenvalues --   -0.80237  -0.80218  -0.75856  -0.75793  -0.70137
 Alpha  occ. eigenvalues --   -0.69930  -0.67800  -0.67618  -0.65792  -0.65386
 Alpha  occ. eigenvalues --   -0.64460  -0.61028  -0.60812  -0.59956  -0.59344
 Alpha  occ. eigenvalues --   -0.59209  -0.58588  -0.58490  -0.57103  -0.55987
 Alpha  occ. eigenvalues --   -0.55498  -0.54487  -0.54108  -0.53993  -0.53234
 Alpha  occ. eigenvalues --   -0.52989  -0.52430  -0.51136  -0.50209  -0.50084
 Alpha  occ. eigenvalues --   -0.47882  -0.47525  -0.47102  -0.46234  -0.45945
 Alpha  occ. eigenvalues --   -0.45339  -0.45270  -0.44877  -0.44242  -0.43781
 Alpha  occ. eigenvalues --   -0.42682  -0.42321  -0.41395  -0.41245  -0.41008
 Alpha  occ. eigenvalues --   -0.40266  -0.40033  -0.39382  -0.37376  -0.33518
 Alpha  occ. eigenvalues --   -0.33371  -0.33063
 Alpha virt. eigenvalues --   -0.01004   0.00413   0.00576   0.01545   0.01615
 Alpha virt. eigenvalues --    0.01841   0.02355   0.02777   0.03408   0.03699
 Alpha virt. eigenvalues --    0.04035   0.04499   0.04683   0.05108   0.05287
 Alpha virt. eigenvalues --    0.05895   0.06300   0.06694   0.06718   0.07185
 Alpha virt. eigenvalues --    0.07569   0.07923   0.08080   0.08858   0.09113
 Alpha virt. eigenvalues --    0.09643   0.09765   0.09923   0.10442   0.10843
 Alpha virt. eigenvalues --    0.11155   0.11204   0.11946   0.12153   0.12444
 Alpha virt. eigenvalues --    0.12715   0.12847   0.13426   0.13688   0.13951
 Alpha virt. eigenvalues --    0.14189   0.14479   0.14667   0.14889   0.15176
 Alpha virt. eigenvalues --    0.15213   0.15448   0.15698   0.15902   0.16192
 Alpha virt. eigenvalues --    0.16300   0.16566   0.16840   0.16948   0.17147
 Alpha virt. eigenvalues --    0.17461   0.17590   0.17993   0.18265   0.18751
 Alpha virt. eigenvalues --    0.19211   0.19286   0.19417   0.19544   0.19615
 Alpha virt. eigenvalues --    0.20040   0.20210   0.20547   0.20746   0.20854
 Alpha virt. eigenvalues --    0.21340   0.21449   0.21899   0.22285   0.22429
 Alpha virt. eigenvalues --    0.22697   0.23127   0.23423   0.23668   0.23875
 Alpha virt. eigenvalues --    0.24312   0.24676   0.24830   0.25070   0.25295
 Alpha virt. eigenvalues --    0.25723   0.25836   0.26240   0.26517   0.26694
 Alpha virt. eigenvalues --    0.27041   0.27369   0.28140   0.28401   0.28684
 Alpha virt. eigenvalues --    0.28852   0.29190   0.29619   0.29990   0.30080
 Alpha virt. eigenvalues --    0.30602   0.30845   0.31415   0.31780   0.31878
 Alpha virt. eigenvalues --    0.31990   0.32871   0.33135   0.33573   0.33701
 Alpha virt. eigenvalues --    0.33923   0.34619   0.35228   0.35336   0.35447
 Alpha virt. eigenvalues --    0.35885   0.36377   0.36706   0.36990   0.37121
 Alpha virt. eigenvalues --    0.37625   0.37835   0.38340   0.38453   0.39029
 Alpha virt. eigenvalues --    0.39370   0.40078   0.40328   0.40943   0.41366
 Alpha virt. eigenvalues --    0.42060   0.42231   0.42897   0.43119   0.43708
 Alpha virt. eigenvalues --    0.44020   0.44772   0.45428   0.45878   0.46202
 Alpha virt. eigenvalues --    0.46662   0.47084   0.47264   0.47833   0.48325
 Alpha virt. eigenvalues --    0.49033   0.50061   0.50269   0.51274   0.51619
 Alpha virt. eigenvalues --    0.52798   0.53139   0.53967   0.54323   0.54603
 Alpha virt. eigenvalues --    0.54882   0.56015   0.56674   0.56890   0.57416
 Alpha virt. eigenvalues --    0.58618   0.58964   0.59925   0.60469   0.61811
 Alpha virt. eigenvalues --    0.62230   0.62633   0.62968   0.63312   0.63479
 Alpha virt. eigenvalues --    0.64474   0.65224   0.65737   0.65814   0.66423
 Alpha virt. eigenvalues --    0.67472   0.69054   0.69113   0.69600   0.70637
 Alpha virt. eigenvalues --    0.71325   0.71721   0.71931   0.72141   0.72918
 Alpha virt. eigenvalues --    0.73508   0.74506   0.75154   0.75727   0.75865
 Alpha virt. eigenvalues --    0.76283   0.76595   0.77409   0.77882   0.78094
 Alpha virt. eigenvalues --    0.78791   0.79051   0.79732   0.80043   0.81181
 Alpha virt. eigenvalues --    0.81279   0.81836   0.82414   0.82581   0.83681
 Alpha virt. eigenvalues --    0.83853   0.84426   0.84745   0.85144   0.86079
 Alpha virt. eigenvalues --    0.86434   0.87843   0.88589   0.89506   0.90472
 Alpha virt. eigenvalues --    0.91428   0.92561   0.94857   0.95656   0.96553
 Alpha virt. eigenvalues --    0.97748   0.99192   0.99884   1.01171   1.01643
 Alpha virt. eigenvalues --    1.02547   1.04006   1.06111   1.06928   1.07951
 Alpha virt. eigenvalues --    1.08307   1.10762   1.11407   1.11481   1.12428
 Alpha virt. eigenvalues --    1.13429   1.14249   1.14738   1.16162   1.17218
 Alpha virt. eigenvalues --    1.18321   1.18772   1.19772   1.20205   1.20802
 Alpha virt. eigenvalues --    1.21342   1.21946   1.22267   1.22893   1.24123
 Alpha virt. eigenvalues --    1.25612   1.27293   1.27490   1.29359   1.30162
 Alpha virt. eigenvalues --    1.30863   1.31584   1.32177   1.33406   1.34535
 Alpha virt. eigenvalues --    1.34999   1.35210   1.36470   1.38491   1.40351
 Alpha virt. eigenvalues --    1.41115   1.42083   1.43161   1.43981   1.44678
 Alpha virt. eigenvalues --    1.45679   1.48343   1.49127   1.50873   1.53060
 Alpha virt. eigenvalues --    1.53965   1.54110   1.55601   1.55823   1.56248
 Alpha virt. eigenvalues --    1.56887   1.57754   1.58337   1.58466   1.58800
 Alpha virt. eigenvalues --    1.59807   1.60134   1.60964   1.62016   1.62790
 Alpha virt. eigenvalues --    1.63367   1.63976   1.65748   1.65952   1.66813
 Alpha virt. eigenvalues --    1.67770   1.68184   1.68548   1.68720   1.69257
 Alpha virt. eigenvalues --    1.70758   1.71090   1.71869   1.72916   1.73307
 Alpha virt. eigenvalues --    1.74428   1.75501   1.76307   1.76790   1.77110
 Alpha virt. eigenvalues --    1.77611   1.78515   1.79446   1.80023   1.80182
 Alpha virt. eigenvalues --    1.80903   1.81097   1.81740   1.83381   1.84051
 Alpha virt. eigenvalues --    1.85155   1.86508   1.86895   1.87232   1.87782
 Alpha virt. eigenvalues --    1.89325   1.89643   1.90128   1.90390   1.91367
 Alpha virt. eigenvalues --    1.92497   1.92978   1.93872   1.94897   1.99970
 Alpha virt. eigenvalues --    2.00269   2.01032   2.01459   2.02166   2.03652
 Alpha virt. eigenvalues --    2.03999   2.04276   2.07026   2.07690   2.08901
 Alpha virt. eigenvalues --    2.09210   2.10739   2.11625   2.12953   2.13671
 Alpha virt. eigenvalues --    2.15053   2.16111   2.16259   2.17062   2.18119
 Alpha virt. eigenvalues --    2.18287   2.20631   2.21125   2.22657   2.22953
 Alpha virt. eigenvalues --    2.25550   2.26339   2.27553   2.27754   2.29042
 Alpha virt. eigenvalues --    2.29357   2.29669   2.30068   2.33254   2.34023
 Alpha virt. eigenvalues --    2.35009   2.36337   2.37225   2.39071   2.41279
 Alpha virt. eigenvalues --    2.45108   2.45295   2.45578   2.47974   2.49549
 Alpha virt. eigenvalues --    2.50694   2.53196   2.53547   2.54073   2.57573
 Alpha virt. eigenvalues --    2.58932   2.60181   2.60580   2.61667   2.62745
 Alpha virt. eigenvalues --    2.63074   2.63540   2.64322   2.64755   2.65115
 Alpha virt. eigenvalues --    2.65366   2.65965   2.66785   2.67296   2.68008
 Alpha virt. eigenvalues --    2.68034   2.71092   2.71875   2.72985   2.73685
 Alpha virt. eigenvalues --    2.74525   2.75849   2.76408   2.77101   2.78079
 Alpha virt. eigenvalues --    2.79017   2.79402   2.80163   2.80625   2.81675
 Alpha virt. eigenvalues --    2.82501   2.83808   2.84652   2.85616   2.86490
 Alpha virt. eigenvalues --    2.87880   2.89880   2.90562   2.91267   2.92611
 Alpha virt. eigenvalues --    2.92968   2.96527   2.97426   2.99167   3.00185
 Alpha virt. eigenvalues --    3.01511   3.02403   3.03061   3.04293   3.06801
 Alpha virt. eigenvalues --    3.07746   3.08813   3.09308   3.11210   3.12683
 Alpha virt. eigenvalues --    3.13209   3.14718   3.15240   3.16169   3.17615
 Alpha virt. eigenvalues --    3.18330   3.20293   3.21243   3.24181   3.24784
 Alpha virt. eigenvalues --    3.26898   3.27147   3.28878   3.29688   3.30080
 Alpha virt. eigenvalues --    3.33371   3.33465   3.33909   3.36396   3.37236
 Alpha virt. eigenvalues --    3.39777   3.41058   3.42230   3.45335   3.45873
 Alpha virt. eigenvalues --    3.48706   3.49685   3.50453   3.60201   3.60653
 Alpha virt. eigenvalues --    3.72969   3.73148   3.74188   3.76224   3.81855
 Alpha virt. eigenvalues --    3.85229   3.85568   3.88155   3.94780   3.94958
 Alpha virt. eigenvalues --    3.95026   3.95329   3.98458   3.98769   3.98832
 Alpha virt. eigenvalues --    3.99884   4.00371   4.01839   4.02611   4.03478
 Alpha virt. eigenvalues --    4.05101   4.06536   4.08447   4.09301   4.09625
 Alpha virt. eigenvalues --    4.10164   4.12897   4.15329   4.17889   4.24780
 Alpha virt. eigenvalues --    4.25568   4.26976   4.28039   4.40761   4.41144
 Alpha virt. eigenvalues --    4.42827   4.47507   4.48131   4.54171   4.54261
 Alpha virt. eigenvalues --    4.89937   4.90611   4.98876   4.99752   5.17105
 Alpha virt. eigenvalues --    5.19483   5.20986   5.27131   5.30653   5.33437
 Alpha virt. eigenvalues --    5.47795   5.48920   5.59391   5.61873   5.62354
 Alpha virt. eigenvalues --    5.66503   5.85153   5.86955   5.87747   5.88389
 Alpha virt. eigenvalues --    6.13211   6.14778   7.64340   7.67288   7.68927
 Alpha virt. eigenvalues --    7.80958   7.86437  10.14222  10.16931  10.22157
 Alpha virt. eigenvalues --   10.27928  24.21207  24.21307  24.26037  24.27165
 Alpha virt. eigenvalues --   24.28366  24.28415  24.42172  24.42293  24.43167
 Alpha virt. eigenvalues --   24.43767  26.49634  26.65489  26.82263  33.05659
 Alpha virt. eigenvalues --   36.12216  36.13228  43.74936  43.78914  43.83676
 Alpha virt. eigenvalues --   50.49554  50.50279  50.52545  50.55533  50.61444
 Alpha virt. eigenvalues --   50.62910 185.57786 217.19513 982.37010
  Beta  occ. eigenvalues -- -325.37922-102.72983 -39.72318 -34.79635 -34.79535
  Beta  occ. eigenvalues --  -34.78763 -19.77285 -19.77259 -19.73226 -19.73166
  Beta  occ. eigenvalues --  -19.70935 -19.67193 -14.85209 -14.85205 -10.78089
  Beta  occ. eigenvalues --  -10.78040 -10.66667 -10.66640 -10.61106 -10.61086
  Beta  occ. eigenvalues --  -10.57812 -10.57781 -10.57283 -10.57277  -9.80651
  Beta  occ. eigenvalues --   -7.45542  -7.45473  -7.45442  -4.71596  -3.14009
  Beta  occ. eigenvalues --   -3.12988  -3.12950  -1.32141  -1.32078  -1.22298
  Beta  occ. eigenvalues --   -1.22104  -1.18216  -1.14468  -1.08238  -1.08013
  Beta  occ. eigenvalues --   -0.93900  -0.93771  -0.86000  -0.85798  -0.84455
  Beta  occ. eigenvalues --   -0.80234  -0.80214  -0.75730  -0.75597  -0.70036
  Beta  occ. eigenvalues --   -0.69856  -0.67233  -0.65652  -0.65259  -0.64835
  Beta  occ. eigenvalues --   -0.64447  -0.60811  -0.59754  -0.59214  -0.59024
  Beta  occ. eigenvalues --   -0.58486  -0.57944  -0.56943  -0.54815  -0.54136
  Beta  occ. eigenvalues --   -0.53738  -0.53427  -0.52882  -0.52743  -0.51429
  Beta  occ. eigenvalues --   -0.51280  -0.50676  -0.50060  -0.49532  -0.47793
  Beta  occ. eigenvalues --   -0.47147  -0.47020  -0.46272  -0.45834  -0.45490
  Beta  occ. eigenvalues --   -0.44960  -0.44612  -0.44584  -0.43687  -0.43267
  Beta  occ. eigenvalues --   -0.42656  -0.41368  -0.41228  -0.40664  -0.40570
  Beta  occ. eigenvalues --   -0.40189  -0.39408  -0.39381  -0.33355  -0.33136
  Beta  occ. eigenvalues --   -0.33043
  Beta virt. eigenvalues --   -0.02896  -0.00987   0.00423   0.00601   0.01554
  Beta virt. eigenvalues --    0.01633   0.01861   0.02361   0.02804   0.03411
  Beta virt. eigenvalues --    0.03704   0.04039   0.04516   0.04690   0.05110
  Beta virt. eigenvalues --    0.05291   0.05912   0.06303   0.06705   0.06723
  Beta virt. eigenvalues --    0.07196   0.07575   0.07925   0.08085   0.08863
  Beta virt. eigenvalues --    0.09122   0.09651   0.09787   0.09923   0.10451
  Beta virt. eigenvalues --    0.10852   0.11168   0.11221   0.11947   0.12166
  Beta virt. eigenvalues --    0.12488   0.12720   0.12857   0.13437   0.13695
  Beta virt. eigenvalues --    0.13958   0.14201   0.14492   0.14672   0.14937
  Beta virt. eigenvalues --    0.15210   0.15283   0.15459   0.15702   0.15918
  Beta virt. eigenvalues --    0.16211   0.16313   0.16571   0.16857   0.17036
  Beta virt. eigenvalues --    0.17155   0.17466   0.17602   0.18005   0.18285
  Beta virt. eigenvalues --    0.18765   0.19228   0.19312   0.19430   0.19610
  Beta virt. eigenvalues --    0.19634   0.20051   0.20240   0.20602   0.20768
  Beta virt. eigenvalues --    0.20872   0.21376   0.21461   0.21923   0.22308
  Beta virt. eigenvalues --    0.22439   0.22715   0.23143   0.23471   0.23682
  Beta virt. eigenvalues --    0.23900   0.24357   0.24715   0.24836   0.25099
  Beta virt. eigenvalues --    0.25307   0.25753   0.25853   0.26253   0.26535
  Beta virt. eigenvalues --    0.26722   0.27062   0.27379   0.28172   0.28438
  Beta virt. eigenvalues --    0.28697   0.28875   0.29230   0.29641   0.30018
  Beta virt. eigenvalues --    0.30134   0.30627   0.30883   0.31451   0.31805
  Beta virt. eigenvalues --    0.31922   0.32025   0.32903   0.33173   0.33619
  Beta virt. eigenvalues --    0.33741   0.33949   0.34672   0.35315   0.35397
  Beta virt. eigenvalues --    0.35475   0.35906   0.36392   0.36714   0.37006
  Beta virt. eigenvalues --    0.37146   0.37652   0.37863   0.38369   0.38510
  Beta virt. eigenvalues --    0.39055   0.39399   0.40124   0.40362   0.40974
  Beta virt. eigenvalues --    0.41406   0.42093   0.42265   0.42916   0.43264
  Beta virt. eigenvalues --    0.43771   0.44061   0.44796   0.45490   0.45937
  Beta virt. eigenvalues --    0.46279   0.46689   0.47101   0.47289   0.47850
  Beta virt. eigenvalues --    0.48342   0.49074   0.50121   0.50294   0.51287
  Beta virt. eigenvalues --    0.51694   0.52859   0.53266   0.53999   0.54357
  Beta virt. eigenvalues --    0.54658   0.54942   0.56070   0.56720   0.56943
  Beta virt. eigenvalues --    0.57446   0.58743   0.59012   0.60020   0.60491
  Beta virt. eigenvalues --    0.61835   0.62253   0.62654   0.63016   0.63339
  Beta virt. eigenvalues --    0.63513   0.64517   0.65242   0.65782   0.65857
  Beta virt. eigenvalues --    0.66465   0.67500   0.69088   0.69146   0.69634
  Beta virt. eigenvalues --    0.70674   0.71348   0.71734   0.71978   0.72186
  Beta virt. eigenvalues --    0.72992   0.73571   0.74564   0.75164   0.75741
  Beta virt. eigenvalues --    0.75882   0.76298   0.76625   0.77423   0.77916
  Beta virt. eigenvalues --    0.78128   0.78809   0.79075   0.79757   0.80087
  Beta virt. eigenvalues --    0.81196   0.81297   0.81847   0.82459   0.82628
  Beta virt. eigenvalues --    0.83700   0.83905   0.84511   0.84836   0.85211
  Beta virt. eigenvalues --    0.86102   0.86449   0.87964   0.88600   0.89539
  Beta virt. eigenvalues --    0.90957   0.91477   0.92767   0.94939   0.95727
  Beta virt. eigenvalues --    0.96613   0.97792   0.99487   0.99931   1.01219
  Beta virt. eigenvalues --    1.01721   1.02608   1.04167   1.06139   1.06959
  Beta virt. eigenvalues --    1.08065   1.08505   1.10806   1.11443   1.11669
  Beta virt. eigenvalues --    1.12453   1.13439   1.14302   1.14760   1.16181
  Beta virt. eigenvalues --    1.17239   1.18356   1.18835   1.19803   1.20245
  Beta virt. eigenvalues --    1.20935   1.21395   1.21992   1.22281   1.23002
  Beta virt. eigenvalues --    1.24207   1.25652   1.27330   1.27528   1.29410
  Beta virt. eigenvalues --    1.30179   1.30902   1.31615   1.32212   1.33445
  Beta virt. eigenvalues --    1.34565   1.35034   1.35239   1.36527   1.38682
  Beta virt. eigenvalues --    1.40379   1.41151   1.42408   1.43264   1.44115
  Beta virt. eigenvalues --    1.44791   1.45770   1.48398   1.49163   1.50970
  Beta virt. eigenvalues --    1.53088   1.53982   1.54180   1.55664   1.55876
  Beta virt. eigenvalues --    1.56330   1.56913   1.57826   1.58366   1.58593
  Beta virt. eigenvalues --    1.58818   1.59821   1.60159   1.60991   1.62205
  Beta virt. eigenvalues --    1.62833   1.63385   1.64044   1.65782   1.65995
  Beta virt. eigenvalues --    1.66893   1.67824   1.68198   1.68571   1.68752
  Beta virt. eigenvalues --    1.69510   1.70827   1.71165   1.72102   1.73258
  Beta virt. eigenvalues --    1.73479   1.74941   1.75593   1.76334   1.76817
  Beta virt. eigenvalues --    1.77260   1.77688   1.78556   1.79503   1.80048
  Beta virt. eigenvalues --    1.80249   1.80978   1.81139   1.81784   1.83446
  Beta virt. eigenvalues --    1.84086   1.85205   1.86552   1.86973   1.87367
  Beta virt. eigenvalues --    1.87847   1.89518   1.89676   1.90203   1.90499
  Beta virt. eigenvalues --    1.91455   1.92539   1.93046   1.93901   1.95089
  Beta virt. eigenvalues --    2.00051   2.00522   2.01111   2.01615   2.02288
  Beta virt. eigenvalues --    2.03832   2.04063   2.04464   2.07205   2.07793
  Beta virt. eigenvalues --    2.09070   2.09355   2.10829   2.12142   2.13038
  Beta virt. eigenvalues --    2.13762   2.15107   2.16162   2.16340   2.17129
  Beta virt. eigenvalues --    2.18157   2.18331   2.20742   2.21214   2.22717
  Beta virt. eigenvalues --    2.23302   2.25648   2.26391   2.27823   2.28001
  Beta virt. eigenvalues --    2.29087   2.29413   2.29740   2.30269   2.34334
  Beta virt. eigenvalues --    2.35116   2.35274   2.36625   2.37448   2.39155
  Beta virt. eigenvalues --    2.41860   2.45153   2.45519   2.45799   2.48452
  Beta virt. eigenvalues --    2.49608   2.51868   2.53312   2.53596   2.54100
  Beta virt. eigenvalues --    2.57600   2.58944   2.60244   2.60691   2.61751
  Beta virt. eigenvalues --    2.62801   2.63132   2.63587   2.64335   2.64776
  Beta virt. eigenvalues --    2.65142   2.65501   2.66004   2.66808   2.67320
  Beta virt. eigenvalues --    2.68050   2.68079   2.71179   2.72313   2.73122
  Beta virt. eigenvalues --    2.73795   2.74594   2.75879   2.76465   2.77125
  Beta virt. eigenvalues --    2.78133   2.79108   2.79523   2.80233   2.80645
  Beta virt. eigenvalues --    2.81706   2.82555   2.83830   2.84664   2.85645
  Beta virt. eigenvalues --    2.86527   2.87913   2.89927   2.90589   2.91330
  Beta virt. eigenvalues --    2.92712   2.93066   2.96661   2.97470   2.99225
  Beta virt. eigenvalues --    3.00229   3.01597   3.02525   3.03190   3.04553
  Beta virt. eigenvalues --    3.06942   3.07793   3.08904   3.09346   3.11315
  Beta virt. eigenvalues --    3.12801   3.13273   3.14763   3.15279   3.16714
  Beta virt. eigenvalues --    3.17635   3.18471   3.20376   3.21297   3.24184
  Beta virt. eigenvalues --    3.24858   3.26942   3.27218   3.28948   3.29729
  Beta virt. eigenvalues --    3.30139   3.33393   3.33493   3.34000   3.36458
  Beta virt. eigenvalues --    3.37442   3.39873   3.41122   3.42277   3.45431
  Beta virt. eigenvalues --    3.45947   3.48713   3.49787   3.50532   3.60249
  Beta virt. eigenvalues --    3.60681   3.73085   3.73235   3.74345   3.76431
  Beta virt. eigenvalues --    3.82061   3.85329   3.85650   3.88158   3.94794
  Beta virt. eigenvalues --    3.94967   3.95030   3.95341   3.98505   3.98804
  Beta virt. eigenvalues --    3.98852   3.99904   4.00910   4.02189   4.03112
  Beta virt. eigenvalues --    4.03806   4.07098   4.08764   4.09189   4.09398
  Beta virt. eigenvalues --    4.10582   4.11798   4.13508   4.19262   4.20838
  Beta virt. eigenvalues --    4.24884   4.26683   4.27634   4.28469   4.41245
  Beta virt. eigenvalues --    4.41789   4.44028   4.47536   4.48474   4.54386
  Beta virt. eigenvalues --    4.54470   4.90062   4.90743   4.98992   4.99865
  Beta virt. eigenvalues --    5.17106   5.19480   5.20984   5.27252   5.30772
  Beta virt. eigenvalues --    5.33452   5.48125   5.49260   5.59398   5.61912
  Beta virt. eigenvalues --    5.62386   5.66513   5.85216   5.87003   5.87747
  Beta virt. eigenvalues --    5.88389   6.13334   6.14926   7.66286   7.68679
  Beta virt. eigenvalues --    7.71005   7.88551   7.92056  10.14273  10.20657
  Beta virt. eigenvalues --   10.23558  10.32005  24.21205  24.21305  24.26034
  Beta virt. eigenvalues --   24.27162  24.28367  24.28416  24.42173  24.42295
  Beta virt. eigenvalues --   24.43168  24.43768  26.49632  26.65487  26.82259
  Beta virt. eigenvalues --   33.08598  36.12395  36.13405  43.77838  43.80009
  Beta virt. eigenvalues --   43.86796  50.49583  50.50308  50.52545  50.55528
  Beta virt. eigenvalues --   50.61554  50.63020 185.58823 217.19511 982.37203
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   21.792742  -6.229009  -0.409244  -0.004134   0.055063  -0.097606
     2  C   -6.229009  10.097794  -0.177826  -0.012511  -0.091483   0.079656
     3  C   -0.409244  -0.177826   6.151296   0.391137   0.415739   0.393889
     4  H   -0.004134  -0.012511   0.391137   0.557114  -0.016623  -0.048045
     5  H    0.055063  -0.091483   0.415739  -0.016623   0.527766  -0.035264
     6  H   -0.097606   0.079656   0.393889  -0.048045  -0.035264   0.536304
     7  C    1.296207  -0.983090  -0.399091  -0.005272  -0.014648  -0.015245
     8  H   -0.125459  -0.062020   0.042083  -0.004189   0.004776  -0.000732
     9  H    0.066073   0.073117  -0.023105  -0.001171   0.002112   0.003304
    10  H   -0.053827  -0.048321   0.012284  -0.001144  -0.002959   0.007289
    11  C   -7.058991   1.628494   0.463960   0.015219   0.004972  -0.009233
    12  O    0.319451  -0.093084  -0.000518   0.001062  -0.000235   0.001939
    13  N   -1.803082   0.282683   0.197960  -0.003371  -0.008077   0.011483
    14  H   -0.047427   0.030563   0.006260  -0.000846  -0.000448   0.001652
    15  H   -0.280691   0.151804  -0.037393   0.001020   0.001183  -0.001279
    16  Cu  -1.064371   0.422543  -0.160439  -0.002559  -0.002314  -0.002064
    17  H   -0.002411  -0.000082  -0.000020  -0.000010   0.000000   0.000008
    18  H    0.000348  -0.000044   0.000010   0.000003   0.000000   0.000000
    19  H    0.000083   0.000017  -0.000004  -0.000001   0.000000   0.000000
    20  C   -0.003056   0.000703  -0.000037   0.000009  -0.000001  -0.000001
    21  C    0.005298   0.000185   0.000457  -0.000023   0.000003   0.000025
    22  H   -0.000173  -0.000158  -0.000001  -0.000002   0.000001   0.000001
    23  C   -0.007358   0.000593   0.000214  -0.000006   0.000002   0.000012
    24  H   -0.004433   0.001194  -0.000191  -0.000005  -0.000002  -0.000014
    25  O   -0.001244   0.000197   0.000014   0.000002   0.000000   0.000002
    26  C   -0.194510   0.033186  -0.001168  -0.000028   0.000008   0.000067
    27  H   -0.000159   0.000025   0.000000   0.000000   0.000000   0.000000
    28  N   -0.024659   0.032709  -0.003289   0.000395  -0.000125  -0.000374
    29  C   -0.011522   0.022287  -0.004634  -0.000031  -0.000052   0.000055
    30  O   -0.032600   0.007664  -0.000568  -0.000035  -0.000012   0.000089
    31  H   -0.000393   0.000178  -0.000025   0.000000  -0.000001   0.000003
    32  H   -0.000085   0.000031   0.000009   0.000000   0.000000   0.000000
    33  O   -0.026538   0.031348   0.004118  -0.000759   0.000373  -0.000050
    34  O   -0.016129   0.005923   0.000060  -0.000035  -0.000002   0.000123
    35  Cl  -0.031350   0.054769   0.008158   0.000245  -0.000122   0.000382
    36  H    0.000819  -0.000047   0.000105   0.000004   0.000015  -0.000021
    37  H   -0.005476   0.000054   0.000455   0.000170  -0.000015   0.000089
    38  H    0.015124  -0.005789   0.000148   0.000231  -0.000012  -0.000110
    39  H    0.058578  -0.019674  -0.000535  -0.000016  -0.000237   0.000348
    40  H   -0.129855   0.594815  -0.073776  -0.012204  -0.012750   0.010555
    41  H    0.693000  -0.056163  -0.110842  -0.005103   0.002283  -0.003081
    42  O    0.073937  -0.015384   0.063307   0.002459   0.001699  -0.009563
    43  H   -0.125785   0.024137  -0.009277   0.000437  -0.000492  -0.001010
    44  H   -0.005263   0.001161  -0.000454  -0.000168   0.000010   0.000021
    45  H    0.086012  -0.017071   0.000192   0.000035   0.000068  -0.000114
    46  H   -0.001172  -0.002994   0.001297   0.000060  -0.000042   0.000057
               7          8          9         10         11         12
     1  C    1.296207  -0.125459   0.066073  -0.053827  -7.058991   0.319451
     2  C   -0.983090  -0.062020   0.073117  -0.048321   1.628494  -0.093084
     3  C   -0.399091   0.042083  -0.023105   0.012284   0.463960  -0.000518
     4  H   -0.005272  -0.004189  -0.001171  -0.001144   0.015219   0.001062
     5  H   -0.014648   0.004776   0.002112  -0.002959   0.004972  -0.000235
     6  H   -0.015245  -0.000732   0.003304   0.007289  -0.009233   0.001939
     7  C    6.398045   0.325278   0.369532   0.396017  -0.669965   0.014076
     8  H    0.325278   0.678692  -0.069506  -0.024079   0.117848   0.005493
     9  H    0.369532  -0.069506   0.532381  -0.026308  -0.105239   0.002416
    10  H    0.396017  -0.024079  -0.026308   0.505642   0.035319  -0.000279
    11  C   -0.669965   0.117848  -0.105239   0.035319  10.594909   0.117333
    12  O    0.014076   0.005493   0.002416  -0.000279   0.117333   7.858157
    13  N   -0.086434   0.042554  -0.028964   0.014704   0.812315  -0.049726
    14  H    0.004539   0.005430  -0.000594  -0.000305  -0.049316   0.003846
    15  H   -0.006836  -0.013170   0.001114   0.000318   0.090701  -0.017991
    16  Cu   0.038211   0.016656   0.011937  -0.005803  -0.455823   0.208808
    17  H   -0.000158   0.000279  -0.000020  -0.000008   0.002179   0.000029
    18  H   -0.000001  -0.000004  -0.000003   0.000001  -0.000167  -0.000007
    19  H    0.000017  -0.000012   0.000002   0.000000  -0.000076   0.000072
    20  C    0.000146  -0.000182  -0.000005   0.000008  -0.004392  -0.000762
    21  C    0.001416  -0.000111  -0.000166   0.000124   0.011278   0.007558
    22  H   -0.000094   0.000180  -0.000020  -0.000004   0.001965  -0.000139
    23  C   -0.000893   0.001262  -0.000101  -0.000012   0.009511   0.001708
    24  H    0.000735  -0.001882   0.000203   0.000011  -0.004067  -0.000557
    25  O   -0.000046   0.000024  -0.000006   0.000001   0.000128   0.000546
    26  C   -0.015847   0.002551  -0.000792  -0.000567   0.084303  -0.048679
    27  H   -0.000002  -0.000005   0.000001   0.000000   0.000055  -0.000017
    28  N    0.008333  -0.010414   0.000883   0.000610  -0.099527  -0.011353
    29  C    0.006402  -0.010330   0.002637   0.000156  -0.109531  -0.030957
    30  O    0.000736  -0.000457  -0.000015   0.000036  -0.026180  -0.019493
    31  H   -0.000071  -0.000080   0.000028   0.000000  -0.000016  -0.000078
    32  H    0.000009   0.000014  -0.000006   0.000003  -0.000017   0.000101
    33  O   -0.003495  -0.000290   0.000090   0.000044   0.095134  -0.014183
    34  O    0.002390  -0.002845  -0.000925   0.000249   0.005394  -0.002246
    35  Cl  -0.028835   0.015014  -0.000845   0.002011   0.056517  -0.039623
    36  H   -0.001008   0.000753   0.000317  -0.000187   0.000588   0.000315
    37  H   -0.000528   0.000234  -0.000155  -0.000020   0.009663  -0.000179
    38  H    0.000973  -0.000384   0.000012   0.000072  -0.010654   0.000029
    39  H    0.005068  -0.001472  -0.001016   0.000000  -0.042245   0.013297
    40  H   -0.070219  -0.026084   0.012665  -0.001345  -0.038835  -0.001323
    41  H    0.055001   0.001639   0.000399  -0.003410  -0.202247  -0.018330
    42  O   -0.054911  -0.001770   0.004224  -0.000456   0.321974  -0.089525
    43  H    0.002600   0.002402  -0.005359   0.000831   0.108732  -0.009914
    44  H   -0.000781   0.000416   0.000084  -0.000064   0.009120  -0.000788
    45  H    0.001531   0.000116   0.000635  -0.000184  -0.014472   0.002457
    46  H   -0.000148   0.000526  -0.000333   0.000126   0.004172   0.002310
              13         14         15         16         17         18
     1  C   -1.803082  -0.047427  -0.280691  -1.064371  -0.002411   0.000348
     2  C    0.282683   0.030563   0.151804   0.422543  -0.000082  -0.000044
     3  C    0.197960   0.006260  -0.037393  -0.160439  -0.000020   0.000010
     4  H   -0.003371  -0.000846   0.001020  -0.002559  -0.000010   0.000003
     5  H   -0.008077  -0.000448   0.001183  -0.002314   0.000000   0.000000
     6  H    0.011483   0.001652  -0.001279  -0.002064   0.000008   0.000000
     7  C   -0.086434   0.004539  -0.006836   0.038211  -0.000158  -0.000001
     8  H    0.042554   0.005430  -0.013170   0.016656   0.000279  -0.000004
     9  H   -0.028964  -0.000594   0.001114   0.011937  -0.000020  -0.000003
    10  H    0.014704  -0.000305   0.000318  -0.005803  -0.000008   0.000001
    11  C    0.812315  -0.049316   0.090701  -0.455823   0.002179  -0.000167
    12  O   -0.049726   0.003846  -0.017991   0.208808   0.000029  -0.000007
    13  N    7.300273   0.356600   0.350653  -0.476720   0.000556   0.000419
    14  H    0.356600   0.358285  -0.033609   0.049086  -0.000115   0.000101
    15  H    0.350653  -0.033609   0.414783   0.013355  -0.000267  -0.000061
    16  Cu  -0.476720   0.049086   0.013355  34.038846   0.030598   0.000696
    17  H    0.000556  -0.000115  -0.000267   0.030598   0.534967  -0.011081
    18  H    0.000419   0.000101  -0.000061   0.000696  -0.011081   0.558215
    19  H   -0.000444   0.000002  -0.000018  -0.003075   0.009350  -0.047833
    20  C   -0.003130   0.001359  -0.000097  -0.192098  -0.065636   0.397620
    21  C    0.017170  -0.002312  -0.007297   0.031419   0.579257  -0.006367
    22  H    0.000999  -0.000207   0.000199   0.016295   0.012496  -0.001332
    23  C    0.007592  -0.000446  -0.001966   0.176457  -0.062839  -0.008177
    24  H   -0.007853  -0.000025   0.001934   0.037921  -0.028132  -0.004505
    25  O    0.001266   0.000329   0.000034  -0.060641   0.001913   0.002181
    26  C    0.046076  -0.006538   0.048695  -0.332983  -0.111496  -0.016501
    27  H   -0.000055  -0.000020   0.000067  -0.003884  -0.012857  -0.017331
    28  N   -0.005785  -0.003797   0.005066  -0.804035  -0.049002  -0.001861
    29  C   -0.093924   0.005982   0.005448  -1.254799  -0.047324   0.014801
    30  O    0.004128   0.001384   0.001350   0.221068  -0.001484   0.001010
    31  H    0.000042   0.000001   0.000168  -0.003850  -0.001212   0.000447
    32  H    0.000274   0.000116  -0.000381  -0.003914   0.001201  -0.000425
    33  O   -0.063662   0.002013   0.000163  -0.067581   0.001450  -0.000767
    34  O   -0.001671   0.000039   0.001385   0.014970   0.000011   0.000000
    35  Cl   0.142039  -0.008424   0.038234  -1.215064  -0.000403   0.000387
    36  H    0.001392   0.000038  -0.000092  -0.006446  -0.000007  -0.000001
    37  H    0.002015   0.001275  -0.000435  -0.019628  -0.000234   0.000199
    38  H    0.012386  -0.004359   0.001125  -0.011333  -0.000099   0.000235
    39  H   -0.003484   0.000241  -0.006286  -0.010750   0.000180   0.000024
    40  H   -0.049617   0.001066  -0.002036   0.031778   0.000016  -0.000006
    41  H   -0.154466  -0.009615   0.005012   0.060497   0.000302  -0.000168
    42  O    0.001799  -0.000180  -0.003656  -0.077528  -0.000006   0.000003
    43  H    0.002162  -0.000775   0.000775   0.006822   0.000011  -0.000001
    44  H   -0.004031  -0.001051   0.001896   0.056246   0.001080  -0.007414
    45  H    0.005618  -0.003646  -0.000770  -0.002583  -0.006802   0.000353
    46  H   -0.003754   0.000324  -0.007107   0.091059   0.002663  -0.000506
              19         20         21         22         23         24
     1  C    0.000083  -0.003056   0.005298  -0.000173  -0.007358  -0.004433
     2  C    0.000017   0.000703   0.000185  -0.000158   0.000593   0.001194
     3  C   -0.000004  -0.000037   0.000457  -0.000001   0.000214  -0.000191
     4  H   -0.000001   0.000009  -0.000023  -0.000002  -0.000006  -0.000005
     5  H    0.000000  -0.000001   0.000003   0.000001   0.000002  -0.000002
     6  H    0.000000  -0.000001   0.000025   0.000001   0.000012  -0.000014
     7  C    0.000017   0.000146   0.001416  -0.000094  -0.000893   0.000735
     8  H   -0.000012  -0.000182  -0.000111   0.000180   0.001262  -0.001882
     9  H    0.000002  -0.000005  -0.000166  -0.000020  -0.000101   0.000203
    10  H    0.000000   0.000008   0.000124  -0.000004  -0.000012   0.000011
    11  C   -0.000076  -0.004392   0.011278   0.001965   0.009511  -0.004067
    12  O    0.000072  -0.000762   0.007558  -0.000139   0.001708  -0.000557
    13  N   -0.000444  -0.003130   0.017170   0.000999   0.007592  -0.007853
    14  H    0.000002   0.001359  -0.002312  -0.000207  -0.000446  -0.000025
    15  H   -0.000018  -0.000097  -0.007297   0.000199  -0.001966   0.001934
    16  Cu  -0.003075  -0.192098   0.031419   0.016295   0.176457   0.037921
    17  H    0.009350  -0.065636   0.579257   0.012496  -0.062839  -0.028132
    18  H   -0.047833   0.397620  -0.006367  -0.001332  -0.008177  -0.004505
    19  H    0.534479   0.390637   0.091940   0.003533  -0.017779  -0.001101
    20  C    0.390637   6.182443  -0.218505  -0.024879  -0.428336   0.031722
    21  C    0.091940  -0.218505   8.358630   0.072582  -0.518906  -0.052529
    22  H    0.003533  -0.024879   0.072582   0.524880   0.380086  -0.070248
    23  C   -0.017779  -0.428336  -0.518906   0.380086   6.280518   0.325276
    24  H   -0.001101   0.031722  -0.052529  -0.070248   0.325276   0.690133
    25  O   -0.011003   0.063650  -0.025922   0.005096  -0.046462  -0.000903
    26  C   -0.116608  -0.335403  -3.271500   0.060723   0.593719  -0.169948
    27  H   -0.034292   0.410707  -0.111425   0.001963  -0.004957   0.005267
    28  N    0.011844   0.200555   0.171123  -0.034815  -0.067809   0.032778
    29  C    0.006296   0.469861   0.405664  -0.105139  -0.405056   0.136596
    30  O    0.001592   0.004801   0.019159   0.001974  -0.018033   0.004645
    31  H   -0.000493  -0.009972   0.007792  -0.004659   0.003851   0.002712
    32  H    0.007532   0.021844  -0.063588  -0.023078   0.385599  -0.022646
    33  O   -0.000003   0.003264   0.019187   0.000099  -0.002563  -0.000623
    34  O    0.000001  -0.000006   0.000593   0.000138  -0.000431  -0.000477
    35  Cl   0.000265   0.010558   0.030724  -0.001649  -0.036366   0.008078
    36  H   -0.000002  -0.000037  -0.000110   0.000060   0.000169  -0.000228
    37  H    0.000051   0.000575   0.001149  -0.000140  -0.000710   0.000143
    38  H   -0.000121   0.000215  -0.002850   0.000033   0.000589  -0.000401
    39  H    0.000026   0.000705   0.002599  -0.000370  -0.002108   0.000283
    40  H    0.000006   0.000003  -0.000029  -0.000014  -0.000148   0.000245
    41  H    0.000037  -0.000353   0.000527   0.000080  -0.000597   0.000249
    42  O    0.000002   0.000015   0.000254  -0.000007  -0.000034  -0.000019
    43  H    0.000001  -0.000011   0.000091   0.000025   0.000004  -0.000083
    44  H   -0.003615  -0.119066  -0.026322   0.001847   0.045914   0.001584
    45  H   -0.000311  -0.050407   0.022904   0.002262   0.038911  -0.006920
    46  H    0.001474   0.010394   0.051817  -0.001064  -0.000645   0.004366
              25         26         27         28         29         30
     1  C   -0.001244  -0.194510  -0.000159  -0.024659  -0.011522  -0.032600
     2  C    0.000197   0.033186   0.000025   0.032709   0.022287   0.007664
     3  C    0.000014  -0.001168   0.000000  -0.003289  -0.004634  -0.000568
     4  H    0.000002  -0.000028   0.000000   0.000395  -0.000031  -0.000035
     5  H    0.000000   0.000008   0.000000  -0.000125  -0.000052  -0.000012
     6  H    0.000002   0.000067   0.000000  -0.000374   0.000055   0.000089
     7  C   -0.000046  -0.015847  -0.000002   0.008333   0.006402   0.000736
     8  H    0.000024   0.002551  -0.000005  -0.010414  -0.010330  -0.000457
     9  H   -0.000006  -0.000792   0.000001   0.000883   0.002637  -0.000015
    10  H    0.000001  -0.000567   0.000000   0.000610   0.000156   0.000036
    11  C    0.000128   0.084303   0.000055  -0.099527  -0.109531  -0.026180
    12  O    0.000546  -0.048679  -0.000017  -0.011353  -0.030957  -0.019493
    13  N    0.001266   0.046076  -0.000055  -0.005785  -0.093924   0.004128
    14  H    0.000329  -0.006538  -0.000020  -0.003797   0.005982   0.001384
    15  H    0.000034   0.048695   0.000067   0.005066   0.005448   0.001350
    16  Cu  -0.060641  -0.332983  -0.003884  -0.804035  -1.254799   0.221068
    17  H    0.001913  -0.111496  -0.012857  -0.049002  -0.047324  -0.001484
    18  H    0.002181  -0.016501  -0.017331  -0.001861   0.014801   0.001010
    19  H   -0.011003  -0.116608  -0.034292   0.011844   0.006296   0.001592
    20  C    0.063650  -0.335403   0.410707   0.200555   0.469861   0.004801
    21  C   -0.025922  -3.271500  -0.111425   0.171123   0.405664   0.019159
    22  H    0.005096   0.060723   0.001963  -0.034815  -0.105139   0.001974
    23  C   -0.046462   0.593719  -0.004957  -0.067809  -0.405056  -0.018033
    24  H   -0.000903  -0.169948   0.005267   0.032778   0.136596   0.004645
    25  O    7.715802   0.009642   0.001574   0.003658   0.368389  -0.092283
    26  C    0.009642  15.810184   0.078470  -1.420758  -4.222396   0.019797
    27  H    0.001574   0.078470   0.527125  -0.009327  -0.001618   0.000057
    28  N    0.003658  -1.420758  -0.009327   7.345213   0.783595  -0.035650
    29  C    0.368389  -4.222396  -0.001618   0.783595   9.207428   0.304624
    30  O   -0.092283   0.019797   0.000057  -0.035650   0.304624   7.829440
    31  H    0.246515  -0.069282  -0.000533   0.003027   0.069063  -0.006091
    32  H    0.000359  -0.030251  -0.004213   0.016934   0.019714  -0.000126
    33  O   -0.002293   0.007184   0.000277  -0.071780   0.072551  -0.011982
    34  O    0.000032  -0.000842   0.000000   0.000094  -0.000161  -0.001070
    35  Cl   0.004290   0.080352  -0.000134   0.193109   0.135530   0.005362
    36  H    0.000041   0.000024   0.000001  -0.000305  -0.000551  -0.000010
    37  H   -0.000362  -0.020837  -0.000020   0.003848   0.022842  -0.000507
    38  H    0.000551   0.013067   0.000002   0.015606  -0.011282   0.000647
    39  H   -0.000407  -0.008629  -0.000030   0.003673   0.007313   0.001798
    40  H   -0.000010  -0.002809   0.000000   0.001330   0.002608   0.000093
    41  H   -0.000396   0.000072   0.000002  -0.003766   0.007067   0.000138
    42  O   -0.000002  -0.001260   0.000000   0.001180  -0.000702   0.000358
    43  H   -0.000058   0.001074  -0.000001   0.000279  -0.000423   0.000037
    44  H   -0.024155   0.627653   0.003827  -0.147606  -0.161159  -0.021308
    45  H   -0.000978  -0.043140   0.001384   0.316560  -0.033342  -0.008973
    46  H   -0.000504  -0.129427  -0.000654   0.354222  -0.025301   0.002195
              31         32         33         34         35         36
     1  C   -0.000393  -0.000085  -0.026538  -0.016129  -0.031350   0.000819
     2  C    0.000178   0.000031   0.031348   0.005923   0.054769  -0.000047
     3  C   -0.000025   0.000009   0.004118   0.000060   0.008158   0.000105
     4  H    0.000000   0.000000  -0.000759  -0.000035   0.000245   0.000004
     5  H   -0.000001   0.000000   0.000373  -0.000002  -0.000122   0.000015
     6  H    0.000003   0.000000  -0.000050   0.000123   0.000382  -0.000021
     7  C   -0.000071   0.000009  -0.003495   0.002390  -0.028835  -0.001008
     8  H   -0.000080   0.000014  -0.000290  -0.002845   0.015014   0.000753
     9  H    0.000028  -0.000006   0.000090  -0.000925  -0.000845   0.000317
    10  H    0.000000   0.000003   0.000044   0.000249   0.002011  -0.000187
    11  C   -0.000016  -0.000017   0.095134   0.005394   0.056517   0.000588
    12  O   -0.000078   0.000101  -0.014183  -0.002246  -0.039623   0.000315
    13  N    0.000042   0.000274  -0.063662  -0.001671   0.142039   0.001392
    14  H    0.000001   0.000116   0.002013   0.000039  -0.008424   0.000038
    15  H    0.000168  -0.000381   0.000163   0.001385   0.038234  -0.000092
    16  Cu  -0.003850  -0.003914  -0.067581   0.014970  -1.215064  -0.006446
    17  H   -0.001212   0.001201   0.001450   0.000011  -0.000403  -0.000007
    18  H    0.000447  -0.000425  -0.000767   0.000000   0.000387  -0.000001
    19  H   -0.000493   0.007532  -0.000003   0.000001   0.000265  -0.000002
    20  C   -0.009972   0.021844   0.003264  -0.000006   0.010558  -0.000037
    21  C    0.007792  -0.063588   0.019187   0.000593   0.030724  -0.000110
    22  H   -0.004659  -0.023078   0.000099   0.000138  -0.001649   0.000060
    23  C    0.003851   0.385599  -0.002563  -0.000431  -0.036366   0.000169
    24  H    0.002712  -0.022646  -0.000623  -0.000477   0.008078  -0.000228
    25  O    0.246515   0.000359  -0.002293   0.000032   0.004290   0.000041
    26  C   -0.069282  -0.030251   0.007184  -0.000842   0.080352   0.000024
    27  H   -0.000533  -0.004213   0.000277   0.000000  -0.000134   0.000001
    28  N    0.003027   0.016934  -0.071780   0.000094   0.193109  -0.000305
    29  C    0.069063   0.019714   0.072551  -0.000161   0.135530  -0.000551
    30  O   -0.006091  -0.000126  -0.011982  -0.001070   0.005362  -0.000010
    31  H    0.385338   0.000357   0.000263  -0.000007   0.000472  -0.000020
    32  H    0.000357   0.509113   0.000068  -0.000036   0.001339  -0.000016
    33  O    0.000263   0.000068   7.923695  -0.000009  -0.004586   0.000016
    34  O   -0.000007  -0.000036  -0.000009   8.002209  -0.010660   0.273956
    35  Cl   0.000472   0.001339  -0.004586  -0.010660  18.277004  -0.001865
    36  H   -0.000020  -0.000016   0.000016   0.273956  -0.001865   0.439948
    37  H    0.000378  -0.000005   0.319835  -0.000010   0.000274  -0.000004
    38  H    0.000053   0.000070   0.303258  -0.000004   0.001612  -0.000004
    39  H    0.000100   0.000285  -0.000371   0.310892   0.041990  -0.009179
    40  H    0.000008   0.000001   0.001162   0.000025  -0.001232  -0.000093
    41  H    0.000138  -0.000045   0.001600   0.000242  -0.008301  -0.000092
    42  O   -0.000072   0.000002  -0.001761  -0.000541   0.007167   0.000084
    43  H    0.000001   0.000003   0.000790   0.001459   0.000357  -0.000035
    44  H    0.007883  -0.005591   0.001228  -0.000018  -0.007240   0.000015
    45  H    0.000168  -0.004445  -0.000969   0.000388   0.047304   0.000538
    46  H   -0.000823   0.000850   0.003584  -0.000076  -0.015070  -0.000051
              37         38         39         40         41         42
     1  C   -0.005476   0.015124   0.058578  -0.129855   0.693000   0.073937
     2  C    0.000054  -0.005789  -0.019674   0.594815  -0.056163  -0.015384
     3  C    0.000455   0.000148  -0.000535  -0.073776  -0.110842   0.063307
     4  H    0.000170   0.000231  -0.000016  -0.012204  -0.005103   0.002459
     5  H   -0.000015  -0.000012  -0.000237  -0.012750   0.002283   0.001699
     6  H    0.000089  -0.000110   0.000348   0.010555  -0.003081  -0.009563
     7  C   -0.000528   0.000973   0.005068  -0.070219   0.055001  -0.054911
     8  H    0.000234  -0.000384  -0.001472  -0.026084   0.001639  -0.001770
     9  H   -0.000155   0.000012  -0.001016   0.012665   0.000399   0.004224
    10  H   -0.000020   0.000072   0.000000  -0.001345  -0.003410  -0.000456
    11  C    0.009663  -0.010654  -0.042245  -0.038835  -0.202247   0.321974
    12  O   -0.000179   0.000029   0.013297  -0.001323  -0.018330  -0.089525
    13  N    0.002015   0.012386  -0.003484  -0.049617  -0.154466   0.001799
    14  H    0.001275  -0.004359   0.000241   0.001066  -0.009615  -0.000180
    15  H   -0.000435   0.001125  -0.006286  -0.002036   0.005012  -0.003656
    16  Cu  -0.019628  -0.011333  -0.010750   0.031778   0.060497  -0.077528
    17  H   -0.000234  -0.000099   0.000180   0.000016   0.000302  -0.000006
    18  H    0.000199   0.000235   0.000024  -0.000006  -0.000168   0.000003
    19  H    0.000051  -0.000121   0.000026   0.000006   0.000037   0.000002
    20  C    0.000575   0.000215   0.000705   0.000003  -0.000353   0.000015
    21  C    0.001149  -0.002850   0.002599  -0.000029   0.000527   0.000254
    22  H   -0.000140   0.000033  -0.000370  -0.000014   0.000080  -0.000007
    23  C   -0.000710   0.000589  -0.002108  -0.000148  -0.000597  -0.000034
    24  H    0.000143  -0.000401   0.000283   0.000245   0.000249  -0.000019
    25  O   -0.000362   0.000551  -0.000407  -0.000010  -0.000396  -0.000002
    26  C   -0.020837   0.013067  -0.008629  -0.002809   0.000072  -0.001260
    27  H   -0.000020   0.000002  -0.000030   0.000000   0.000002   0.000000
    28  N    0.003848   0.015606   0.003673   0.001330  -0.003766   0.001180
    29  C    0.022842  -0.011282   0.007313   0.002608   0.007067  -0.000702
    30  O   -0.000507   0.000647   0.001798   0.000093   0.000138   0.000358
    31  H    0.000378   0.000053   0.000100   0.000008   0.000138  -0.000072
    32  H   -0.000005   0.000070   0.000285   0.000001  -0.000045   0.000002
    33  O    0.319835   0.303258  -0.000371   0.001162   0.001600  -0.001761
    34  O   -0.000010  -0.000004   0.310892   0.000025   0.000242  -0.000541
    35  Cl   0.000274   0.001612   0.041990  -0.001232  -0.008301   0.007167
    36  H   -0.000004  -0.000004  -0.009179  -0.000093  -0.000092   0.000084
    37  H    0.386774  -0.031252   0.000204  -0.000222  -0.001959  -0.000049
    38  H   -0.031252   0.394033   0.000067  -0.000005   0.001012   0.000597
    39  H    0.000204   0.000067   0.459081   0.001111   0.001203  -0.000917
    40  H   -0.000222  -0.000005   0.001111   0.536570   0.003342   0.002602
    41  H   -0.001959   0.001012   0.001203   0.003342   0.442563  -0.024407
    42  O   -0.000049   0.000597  -0.000917   0.002602  -0.024407   7.712181
    43  H    0.000198   0.000037  -0.000405  -0.001310   0.007278   0.236334
    44  H   -0.002139   0.000589  -0.000379   0.000129   0.004980  -0.000416
    45  H   -0.000366   0.001444  -0.006233  -0.000593   0.000499   0.000012
    46  H    0.001279  -0.004212   0.001158   0.000233  -0.000685   0.000401
              43         44         45         46
     1  C   -0.125785  -0.005263   0.086012  -0.001172
     2  C    0.024137   0.001161  -0.017071  -0.002994
     3  C   -0.009277  -0.000454   0.000192   0.001297
     4  H    0.000437  -0.000168   0.000035   0.000060
     5  H   -0.000492   0.000010   0.000068  -0.000042
     6  H   -0.001010   0.000021  -0.000114   0.000057
     7  C    0.002600  -0.000781   0.001531  -0.000148
     8  H    0.002402   0.000416   0.000116   0.000526
     9  H   -0.005359   0.000084   0.000635  -0.000333
    10  H    0.000831  -0.000064  -0.000184   0.000126
    11  C    0.108732   0.009120  -0.014472   0.004172
    12  O   -0.009914  -0.000788   0.002457   0.002310
    13  N    0.002162  -0.004031   0.005618  -0.003754
    14  H   -0.000775  -0.001051  -0.003646   0.000324
    15  H    0.000775   0.001896  -0.000770  -0.007107
    16  Cu   0.006822   0.056246  -0.002583   0.091059
    17  H    0.000011   0.001080  -0.006802   0.002663
    18  H   -0.000001  -0.007414   0.000353  -0.000506
    19  H    0.000001  -0.003615  -0.000311   0.001474
    20  C   -0.000011  -0.119066  -0.050407   0.010394
    21  C    0.000091  -0.026322   0.022904   0.051817
    22  H    0.000025   0.001847   0.002262  -0.001064
    23  C    0.000004   0.045914   0.038911  -0.000645
    24  H   -0.000083   0.001584  -0.006920   0.004366
    25  O   -0.000058  -0.024155  -0.000978  -0.000504
    26  C    0.001074   0.627653  -0.043140  -0.129427
    27  H   -0.000001   0.003827   0.001384  -0.000654
    28  N    0.000279  -0.147606   0.316560   0.354222
    29  C   -0.000423  -0.161159  -0.033342  -0.025301
    30  O    0.000037  -0.021308  -0.008973   0.002195
    31  H    0.000001   0.007883   0.000168  -0.000823
    32  H    0.000003  -0.005591  -0.004445   0.000850
    33  O    0.000790   0.001228  -0.000969   0.003584
    34  O    0.001459  -0.000018   0.000388  -0.000076
    35  Cl   0.000357  -0.007240   0.047304  -0.015070
    36  H   -0.000035   0.000015   0.000538  -0.000051
    37  H    0.000198  -0.002139  -0.000366   0.001279
    38  H    0.000037   0.000589   0.001444  -0.004212
    39  H   -0.000405  -0.000379  -0.006233   0.001158
    40  H   -0.001310   0.000129  -0.000593   0.000233
    41  H    0.007278   0.004980   0.000499  -0.000685
    42  O    0.236334  -0.000416   0.000012   0.000401
    43  H    0.393799   0.000153  -0.000012   0.000004
    44  H    0.000153   0.452550   0.011693  -0.013135
    45  H   -0.000012   0.011693   0.435022  -0.033005
    46  H    0.000004  -0.013135  -0.033005   0.363208
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.102302  -0.091104   0.025101   0.000741  -0.000857  -0.000112
     2  C   -0.091104   0.063748  -0.013096  -0.001480   0.001246   0.001391
     3  C    0.025101  -0.013096  -0.001837   0.000806  -0.000356  -0.001136
     4  H    0.000741  -0.001480   0.000806  -0.000061  -0.000029   0.000054
     5  H   -0.000857   0.001246  -0.000356  -0.000029   0.000225   0.000034
     6  H   -0.000112   0.001391  -0.001136   0.000054   0.000034  -0.000171
     7  C    0.010200  -0.015689   0.007486   0.000015  -0.000516   0.000081
     8  H    0.002620  -0.001398  -0.000002   0.000041  -0.000049  -0.000050
     9  H   -0.001142   0.000207   0.000456  -0.000012   0.000008   0.000062
    10  H    0.000800  -0.000556  -0.000214   0.000000  -0.000011  -0.000043
    11  C    0.014424   0.041328  -0.016300   0.000214   0.000467  -0.000479
    12  O    0.032535  -0.012021   0.000901   0.000058  -0.000025  -0.000124
    13  N   -0.044020   0.019743  -0.006135  -0.000174   0.000098  -0.000073
    14  H    0.002664  -0.001554   0.000220  -0.000008  -0.000005   0.000004
    15  H   -0.004592   0.000798   0.000255  -0.000025   0.000010   0.000013
    16  Cu  -0.048373   0.011932   0.003357  -0.000194  -0.000009   0.000592
    17  H    0.000220  -0.000029   0.000001   0.000001   0.000000   0.000000
    18  H    0.000004   0.000002   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000003  -0.000002   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000396   0.000024   0.000000   0.000000   0.000000   0.000000
    21  C    0.002128  -0.000339   0.000016   0.000001   0.000000  -0.000001
    22  H    0.000033  -0.000001  -0.000001   0.000000   0.000000   0.000000
    23  C    0.000341   0.000021  -0.000006   0.000000   0.000000   0.000000
    24  H   -0.000166   0.000031   0.000000   0.000000   0.000000   0.000000
    25  O   -0.000106   0.000021  -0.000001   0.000000   0.000000   0.000000
    26  C   -0.006547   0.003048  -0.000361   0.000002   0.000007  -0.000008
    27  H    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    28  N    0.004626  -0.002823   0.000360  -0.000032  -0.000001   0.000019
    29  C   -0.007393  -0.001178   0.000278  -0.000014  -0.000003   0.000016
    30  O   -0.009483   0.001700  -0.000078  -0.000005   0.000001   0.000012
    31  H   -0.000104  -0.000002   0.000001   0.000000   0.000000   0.000000
    32  H   -0.000001   0.000001   0.000000   0.000000   0.000000   0.000000
    33  O    0.001734  -0.000475  -0.000044   0.000016  -0.000002  -0.000011
    34  O   -0.000266   0.000050  -0.000004   0.000000   0.000000   0.000000
    35  Cl  -0.001140  -0.000451  -0.000288  -0.000017   0.000009  -0.000006
    36  H    0.000033  -0.000013  -0.000002   0.000000   0.000000   0.000000
    37  H    0.000376  -0.000017   0.000001   0.000004   0.000000  -0.000003
    38  H   -0.000143   0.000040  -0.000013  -0.000007   0.000001   0.000002
    39  H    0.001013  -0.000156   0.000030  -0.000001   0.000000   0.000002
    40  H   -0.003774   0.003485  -0.000222   0.000057  -0.000004   0.000000
    41  H   -0.003097   0.000039   0.001141   0.000006  -0.000031   0.000101
    42  O    0.005988  -0.004481   0.000377   0.000016  -0.000022  -0.000093
    43  H    0.001861   0.000301  -0.000100   0.000000   0.000008   0.000011
    44  H    0.000264   0.000029  -0.000003   0.000003   0.000000  -0.000002
    45  H    0.000661  -0.000016  -0.000005   0.000001   0.000000   0.000000
    46  H    0.000832  -0.000109  -0.000009   0.000001   0.000000  -0.000001
               7          8          9         10         11         12
     1  C    0.010200   0.002620  -0.001142   0.000800   0.014424   0.032535
     2  C   -0.015689  -0.001398   0.000207  -0.000556   0.041328  -0.012021
     3  C    0.007486  -0.000002   0.000456  -0.000214  -0.016300   0.000901
     4  H    0.000015   0.000041  -0.000012   0.000000   0.000214   0.000058
     5  H   -0.000516  -0.000049   0.000008  -0.000011   0.000467  -0.000025
     6  H    0.000081  -0.000050   0.000062  -0.000043  -0.000479  -0.000124
     7  C   -0.001597   0.000944  -0.000482   0.000176   0.005784   0.001856
     8  H    0.000944  -0.000147   0.000037   0.000069  -0.002357   0.000262
     9  H   -0.000482   0.000037  -0.000093   0.000039   0.001209   0.000029
    10  H    0.000176   0.000069   0.000039  -0.000134   0.000019   0.000011
    11  C    0.005784  -0.002357   0.001209   0.000019  -0.089303  -0.008711
    12  O    0.001856   0.000262   0.000029   0.000011  -0.008711   0.087357
    13  N    0.003184  -0.000563   0.000350  -0.000185  -0.017030  -0.022898
    14  H   -0.000168   0.000072  -0.000015  -0.000002   0.000988   0.000066
    15  H   -0.001552   0.000009   0.000002  -0.000086   0.007522  -0.001296
    16  Cu  -0.007870  -0.000049  -0.000629   0.000192   0.045832  -0.031630
    17  H    0.000005  -0.000001   0.000000   0.000000  -0.000105   0.000033
    18  H    0.000000   0.000000   0.000000   0.000000  -0.000017  -0.000001
    19  H    0.000000   0.000000   0.000000   0.000000   0.000013   0.000010
    20  C   -0.000008   0.000000  -0.000001   0.000000   0.000312  -0.000078
    21  C    0.000035   0.000021  -0.000003   0.000001  -0.000632   0.000889
    22  H    0.000001   0.000000   0.000000   0.000000  -0.000036  -0.000017
    23  C    0.000030  -0.000006   0.000001   0.000001  -0.000830   0.000048
    24  H   -0.000009  -0.000009   0.000001   0.000000   0.000128  -0.000071
    25  O    0.000000  -0.000002   0.000000   0.000000  -0.000071  -0.000130
    26  C   -0.000039  -0.000115   0.000044  -0.000017  -0.006636  -0.005348
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000000
    28  N   -0.000653   0.000322  -0.000030  -0.000020   0.010817   0.003338
    29  C   -0.000601   0.000107  -0.000040  -0.000005   0.017395  -0.000822
    30  O   -0.000234  -0.000055  -0.000007  -0.000001   0.003368  -0.011147
    31  H   -0.000005   0.000001   0.000000   0.000000   0.000224  -0.000084
    32  H    0.000001   0.000000   0.000000   0.000000  -0.000015   0.000007
    33  O    0.000084   0.000018  -0.000002   0.000001  -0.000860   0.000438
    34  O   -0.000032  -0.000002   0.000000  -0.000002   0.000186  -0.000109
    35  Cl  -0.000129   0.000337   0.000036  -0.000084   0.002763  -0.002083
    36  H    0.000008   0.000003   0.000002   0.000000  -0.000036   0.000003
    37  H    0.000006  -0.000002   0.000001   0.000000  -0.000352   0.000038
    38  H   -0.000002   0.000001   0.000001  -0.000001   0.000163  -0.000023
    39  H    0.000092  -0.000006   0.000005   0.000006  -0.000809   0.000456
    40  H   -0.000949  -0.000144  -0.000044   0.000049   0.001355  -0.000177
    41  H   -0.000832  -0.000051  -0.000065   0.000043   0.004272  -0.000267
    42  O    0.000551   0.000119  -0.000004  -0.000019  -0.001171   0.001022
    43  H    0.000150  -0.000022   0.000017   0.000009  -0.002761   0.000402
    44  H    0.000003  -0.000008   0.000002   0.000000  -0.000311  -0.000013
    45  H    0.000070  -0.000016   0.000000   0.000002  -0.001062   0.000169
    46  H    0.000085   0.000004  -0.000002   0.000003  -0.000999   0.000249
              13         14         15         16         17         18
     1  C   -0.044020   0.002664  -0.004592  -0.048373   0.000220   0.000004
     2  C    0.019743  -0.001554   0.000798   0.011932  -0.000029   0.000002
     3  C   -0.006135   0.000220   0.000255   0.003357   0.000001   0.000000
     4  H   -0.000174  -0.000008  -0.000025  -0.000194   0.000001   0.000000
     5  H    0.000098  -0.000005   0.000010  -0.000009   0.000000   0.000000
     6  H   -0.000073   0.000004   0.000013   0.000592   0.000000   0.000000
     7  C    0.003184  -0.000168  -0.001552  -0.007870   0.000005   0.000000
     8  H   -0.000563   0.000072   0.000009  -0.000049  -0.000001   0.000000
     9  H    0.000350  -0.000015   0.000002  -0.000629   0.000000   0.000000
    10  H   -0.000185  -0.000002  -0.000086   0.000192   0.000000   0.000000
    11  C   -0.017030   0.000988   0.007522   0.045832  -0.000105  -0.000017
    12  O   -0.022898   0.000066  -0.001296  -0.031630   0.000033  -0.000001
    13  N    0.108958  -0.000616   0.005228   0.019245  -0.000032  -0.000037
    14  H   -0.000616  -0.002322  -0.000187  -0.000291   0.000003   0.000000
    15  H    0.005228  -0.000187  -0.003484  -0.004036  -0.000013   0.000003
    16  Cu   0.019245  -0.000291  -0.004036   0.804194  -0.000725  -0.000259
    17  H   -0.000032   0.000003  -0.000013  -0.000725  -0.000031   0.000032
    18  H   -0.000037   0.000000   0.000003  -0.000259   0.000032  -0.000087
    19  H    0.000020  -0.000001  -0.000002   0.000691   0.000017   0.000073
    20  C    0.000380  -0.000014  -0.000003   0.003288  -0.000446   0.000767
    21  C   -0.001419  -0.000023  -0.000244   0.015447   0.003591  -0.001030
    22  H   -0.000017   0.000000   0.000001  -0.000837  -0.000075  -0.000013
    23  C   -0.001055   0.000064   0.000152  -0.008742  -0.000783  -0.000196
    24  H    0.000332   0.000003  -0.000014  -0.000296  -0.000196   0.000048
    25  O   -0.000048   0.000012   0.000021  -0.003648  -0.000064  -0.000010
    26  C    0.000671   0.000173   0.002016  -0.066405  -0.004185  -0.000041
    27  H    0.000002   0.000000   0.000000  -0.000019   0.000014  -0.000024
    28  N   -0.004415  -0.000630  -0.002769   0.037796   0.001598   0.000018
    29  C    0.013199  -0.000677  -0.001881   0.057974   0.001513   0.000773
    30  O    0.004268   0.000117   0.000513  -0.039033  -0.000258   0.000022
    31  H    0.000088  -0.000003  -0.000011   0.000222   0.000014   0.000011
    32  H   -0.000038   0.000002   0.000005   0.000206   0.000081  -0.000018
    33  O    0.000072  -0.000150   0.000014   0.003642  -0.000029   0.000012
    34  O    0.000063   0.000001  -0.000007   0.000097  -0.000001   0.000000
    35  Cl  -0.001933  -0.000213   0.000210   0.022840   0.000118  -0.000007
    36  H   -0.000008   0.000000   0.000001   0.000044   0.000000   0.000000
    37  H    0.000003   0.000007   0.000003  -0.000440  -0.000002   0.000002
    38  H   -0.000294   0.000012   0.000007   0.000160   0.000014  -0.000005
    39  H   -0.000440   0.000000   0.000022  -0.000415   0.000004   0.000000
    40  H    0.001595  -0.000139  -0.000012  -0.000927  -0.000004   0.000000
    41  H    0.003475  -0.000184  -0.000233  -0.004514  -0.000006   0.000004
    42  O   -0.001113  -0.000053  -0.000226  -0.002922   0.000001   0.000000
    43  H   -0.000371   0.000013   0.000079   0.000145   0.000000   0.000000
    44  H    0.000056   0.000032   0.000026  -0.004540  -0.000173   0.000008
    45  H   -0.001551   0.000092   0.000291  -0.003820  -0.000061  -0.000020
    46  H   -0.001033   0.000046   0.000135  -0.001376  -0.000134  -0.000025
              19         20         21         22         23         24
     1  C   -0.000003  -0.000396   0.002128   0.000033   0.000341  -0.000166
     2  C   -0.000002   0.000024  -0.000339  -0.000001   0.000021   0.000031
     3  C    0.000000   0.000000   0.000016  -0.000001  -0.000006   0.000000
     4  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     7  C    0.000000  -0.000008   0.000035   0.000001   0.000030  -0.000009
     8  H    0.000000   0.000000   0.000021   0.000000  -0.000006  -0.000009
     9  H    0.000000  -0.000001  -0.000003   0.000000   0.000001   0.000001
    10  H    0.000000   0.000000   0.000001   0.000000   0.000001   0.000000
    11  C    0.000013   0.000312  -0.000632  -0.000036  -0.000830   0.000128
    12  O    0.000010  -0.000078   0.000889  -0.000017   0.000048  -0.000071
    13  N    0.000020   0.000380  -0.001419  -0.000017  -0.001055   0.000332
    14  H   -0.000001  -0.000014  -0.000023   0.000000   0.000064   0.000003
    15  H   -0.000002  -0.000003  -0.000244   0.000001   0.000152  -0.000014
    16  Cu   0.000691   0.003288   0.015447  -0.000837  -0.008742  -0.000296
    17  H    0.000017  -0.000446   0.003591  -0.000075  -0.000783  -0.000196
    18  H    0.000073   0.000767  -0.001030  -0.000013  -0.000196   0.000048
    19  H   -0.000194  -0.001184   0.001181   0.000071   0.000239  -0.000065
    20  C   -0.001184  -0.001520  -0.008730   0.000615   0.005628   0.000018
    21  C    0.001181  -0.008730   0.027492   0.000076  -0.001384  -0.001769
    22  H    0.000071   0.000615   0.000076  -0.000137  -0.000449   0.000045
    23  C    0.000239   0.005628  -0.001384  -0.000449  -0.007390   0.001031
    24  H   -0.000065   0.000018  -0.001769   0.000045   0.001031  -0.000079
    25  O   -0.000060   0.000397  -0.002138   0.000022  -0.000393   0.000128
    26  C    0.000422   0.019855  -0.032471  -0.001196  -0.011773   0.003523
    27  H    0.000033  -0.000302   0.000792  -0.000002  -0.000315  -0.000051
    28  N   -0.000172  -0.005642   0.002698   0.000374   0.008566  -0.000684
    29  C   -0.000940  -0.014088   0.005372   0.001265   0.019215  -0.002763
    30  O   -0.000111   0.000821  -0.006308   0.000100  -0.000416   0.000386
    31  H   -0.000007  -0.000086  -0.000166   0.000021   0.000355  -0.000029
    32  H   -0.000026  -0.000336   0.000392   0.000056  -0.000262   0.000072
    33  O   -0.000012  -0.000041  -0.000070   0.000001   0.000006   0.000017
    34  O    0.000000   0.000001  -0.000010  -0.000001   0.000008  -0.000002
    35  Cl  -0.000022  -0.000200  -0.001692   0.000079   0.000464   0.000342
    36  H    0.000000   0.000001   0.000002  -0.000001  -0.000003   0.000002
    37  H   -0.000002   0.000000   0.000029   0.000000  -0.000003  -0.000002
    38  H    0.000001  -0.000015  -0.000011   0.000002   0.000005   0.000001
    39  H    0.000000  -0.000010   0.000043   0.000006  -0.000008  -0.000008
    40  H    0.000000   0.000001  -0.000006   0.000000   0.000000  -0.000001
    41  H   -0.000002  -0.000004   0.000016   0.000002   0.000014  -0.000009
    42  O    0.000000  -0.000001   0.000011   0.000000   0.000003  -0.000002
    43  H    0.000000   0.000000   0.000001   0.000000  -0.000007   0.000001
    44  H    0.000092   0.001042   0.000042  -0.000069  -0.000629  -0.000048
    45  H    0.000003   0.000381   0.000152   0.000015  -0.001276   0.000055
    46  H    0.000010   0.000150   0.000164  -0.000015  -0.000572   0.000048
              25         26         27         28         29         30
     1  C   -0.000106  -0.006547   0.000004   0.004626  -0.007393  -0.009483
     2  C    0.000021   0.003048   0.000000  -0.002823  -0.001178   0.001700
     3  C   -0.000001  -0.000361   0.000000   0.000360   0.000278  -0.000078
     4  H    0.000000   0.000002   0.000000  -0.000032  -0.000014  -0.000005
     5  H    0.000000   0.000007   0.000000  -0.000001  -0.000003   0.000001
     6  H    0.000000  -0.000008   0.000000   0.000019   0.000016   0.000012
     7  C    0.000000  -0.000039   0.000000  -0.000653  -0.000601  -0.000234
     8  H   -0.000002  -0.000115   0.000000   0.000322   0.000107  -0.000055
     9  H    0.000000   0.000044   0.000000  -0.000030  -0.000040  -0.000007
    10  H    0.000000  -0.000017   0.000000  -0.000020  -0.000005  -0.000001
    11  C   -0.000071  -0.006636  -0.000002   0.010817   0.017395   0.003368
    12  O   -0.000130  -0.005348   0.000000   0.003338  -0.000822  -0.011147
    13  N   -0.000048   0.000671   0.000002  -0.004415   0.013199   0.004268
    14  H    0.000012   0.000173   0.000000  -0.000630  -0.000677   0.000117
    15  H    0.000021   0.002016   0.000000  -0.002769  -0.001881   0.000513
    16  Cu  -0.003648  -0.066405  -0.000019   0.037796   0.057974  -0.039033
    17  H   -0.000064  -0.004185   0.000014   0.001598   0.001513  -0.000258
    18  H   -0.000010  -0.000041  -0.000024   0.000018   0.000773   0.000022
    19  H   -0.000060   0.000422   0.000033  -0.000172  -0.000940  -0.000111
    20  C    0.000397   0.019855  -0.000302  -0.005642  -0.014088   0.000821
    21  C   -0.002138  -0.032471   0.000792   0.002698   0.005372  -0.006308
    22  H    0.000022  -0.001196  -0.000002   0.000374   0.001265   0.000100
    23  C   -0.000393  -0.011773  -0.000315   0.008566   0.019215  -0.000416
    24  H    0.000128   0.003523  -0.000051  -0.000684  -0.002763   0.000386
    25  O    0.002238   0.000361  -0.000011  -0.000349   0.003557   0.000525
    26  C    0.000361  -0.024592  -0.000409   0.005234   0.097614   0.014705
    27  H   -0.000011  -0.000409   0.000217   0.000034   0.000217  -0.000008
    28  N   -0.000349   0.005234   0.000034   0.087001  -0.047613  -0.018274
    29  C    0.003557   0.097614   0.000217  -0.047613  -0.146343   0.006851
    30  O    0.000525   0.014705  -0.000008  -0.018274   0.006851   0.083566
    31  H    0.000648   0.002946   0.000005  -0.000547  -0.003698   0.000517
    32  H   -0.000053  -0.000290   0.000013  -0.000012   0.000654  -0.000072
    33  O    0.000033  -0.000245  -0.000001   0.000188  -0.000146   0.000314
    34  O    0.000001   0.000055   0.000000  -0.000017  -0.000068   0.000057
    35  Cl   0.000088   0.004684   0.000006  -0.008498  -0.002643   0.001593
    36  H    0.000000  -0.000022   0.000000   0.000005   0.000031   0.000004
    37  H   -0.000006   0.000063   0.000000   0.000174  -0.000016  -0.000069
    38  H   -0.000004   0.000249   0.000001  -0.000436  -0.000072   0.000014
    39  H   -0.000009  -0.000087   0.000000   0.000085   0.000106  -0.000285
    40  H    0.000000   0.000111   0.000000   0.000042  -0.000046   0.000021
    41  H    0.000003   0.000542   0.000000  -0.000095  -0.000557   0.000043
    42  O    0.000000  -0.000043   0.000000  -0.000058  -0.000173  -0.000154
    43  H   -0.000004  -0.000091   0.000000   0.000081   0.000213  -0.000065
    44  H   -0.000080  -0.001973  -0.000017   0.002956   0.003141  -0.000073
    45  H   -0.000122  -0.002258   0.000008   0.002864   0.005880  -0.000516
    46  H   -0.000081  -0.001991  -0.000001   0.002291   0.002857  -0.000337
              31         32         33         34         35         36
     1  C   -0.000104  -0.000001   0.001734  -0.000266  -0.001140   0.000033
     2  C   -0.000002   0.000001  -0.000475   0.000050  -0.000451  -0.000013
     3  C    0.000001   0.000000  -0.000044  -0.000004  -0.000288  -0.000002
     4  H    0.000000   0.000000   0.000016   0.000000  -0.000017   0.000000
     5  H    0.000000   0.000000  -0.000002   0.000000   0.000009   0.000000
     6  H    0.000000   0.000000  -0.000011   0.000000  -0.000006   0.000000
     7  C   -0.000005   0.000001   0.000084  -0.000032  -0.000129   0.000008
     8  H    0.000001   0.000000   0.000018  -0.000002   0.000337   0.000003
     9  H    0.000000   0.000000  -0.000002   0.000000   0.000036   0.000002
    10  H    0.000000   0.000000   0.000001  -0.000002  -0.000084   0.000000
    11  C    0.000224  -0.000015  -0.000860   0.000186   0.002763  -0.000036
    12  O   -0.000084   0.000007   0.000438  -0.000109  -0.002083   0.000003
    13  N    0.000088  -0.000038   0.000072   0.000063  -0.001933  -0.000008
    14  H   -0.000003   0.000002  -0.000150   0.000001  -0.000213   0.000000
    15  H   -0.000011   0.000005   0.000014  -0.000007   0.000210   0.000001
    16  Cu   0.000222   0.000206   0.003642   0.000097   0.022840   0.000044
    17  H    0.000014   0.000081  -0.000029  -0.000001   0.000118   0.000000
    18  H    0.000011  -0.000018   0.000012   0.000000  -0.000007   0.000000
    19  H   -0.000007  -0.000026  -0.000012   0.000000  -0.000022   0.000000
    20  C   -0.000086  -0.000336  -0.000041   0.000001  -0.000200   0.000001
    21  C   -0.000166   0.000392  -0.000070  -0.000010  -0.001692   0.000002
    22  H    0.000021   0.000056   0.000001  -0.000001   0.000079  -0.000001
    23  C    0.000355  -0.000262   0.000006   0.000008   0.000464  -0.000003
    24  H   -0.000029   0.000072   0.000017  -0.000002   0.000342   0.000002
    25  O    0.000648  -0.000053   0.000033   0.000001   0.000088   0.000000
    26  C    0.002946  -0.000290  -0.000245   0.000055   0.004684  -0.000022
    27  H    0.000005   0.000013  -0.000001   0.000000   0.000006   0.000000
    28  N   -0.000547  -0.000012   0.000188  -0.000017  -0.008498   0.000005
    29  C   -0.003698   0.000654  -0.000146  -0.000068  -0.002643   0.000031
    30  O    0.000517  -0.000072   0.000314   0.000057   0.001593   0.000004
    31  H   -0.000516   0.000018   0.000006  -0.000001  -0.000004   0.000000
    32  H    0.000018  -0.000215   0.000000   0.000001  -0.000060   0.000000
    33  O    0.000006   0.000000  -0.004412   0.000000  -0.000281  -0.000001
    34  O   -0.000001   0.000001   0.000000  -0.000155   0.000014   0.000062
    35  Cl  -0.000004  -0.000060  -0.000281   0.000014  -0.014411  -0.000035
    36  H    0.000000   0.000000  -0.000001   0.000062  -0.000035  -0.000046
    37  H    0.000007   0.000000   0.000176   0.000000   0.000020   0.000000
    38  H   -0.000003  -0.000001   0.000444   0.000000  -0.000030   0.000000
    39  H    0.000003  -0.000003   0.000023   0.000094   0.000178  -0.000009
    40  H    0.000000   0.000000  -0.000032   0.000001   0.000167   0.000001
    41  H   -0.000002   0.000000   0.000053  -0.000001   0.000371   0.000001
    42  O   -0.000005   0.000000   0.000010  -0.000001  -0.000173   0.000000
    43  H    0.000006   0.000000  -0.000001   0.000009   0.000039  -0.000002
    44  H    0.000043   0.000051   0.000067  -0.000001   0.000391   0.000000
    45  H    0.000063  -0.000091  -0.000006   0.000003   0.000459  -0.000001
    46  H    0.000022  -0.000012  -0.000190   0.000000  -0.000062   0.000000
              37         38         39         40         41         42
     1  C    0.000376  -0.000143   0.001013  -0.003774  -0.003097   0.005988
     2  C   -0.000017   0.000040  -0.000156   0.003485   0.000039  -0.004481
     3  C    0.000001  -0.000013   0.000030  -0.000222   0.001141   0.000377
     4  H    0.000004  -0.000007  -0.000001   0.000057   0.000006   0.000016
     5  H    0.000000   0.000001   0.000000  -0.000004  -0.000031  -0.000022
     6  H   -0.000003   0.000002   0.000002   0.000000   0.000101  -0.000093
     7  C    0.000006  -0.000002   0.000092  -0.000949  -0.000832   0.000551
     8  H   -0.000002   0.000001  -0.000006  -0.000144  -0.000051   0.000119
     9  H    0.000001   0.000001   0.000005  -0.000044  -0.000065  -0.000004
    10  H    0.000000  -0.000001   0.000006   0.000049   0.000043  -0.000019
    11  C   -0.000352   0.000163  -0.000809   0.001355   0.004272  -0.001171
    12  O    0.000038  -0.000023   0.000456  -0.000177  -0.000267   0.001022
    13  N    0.000003  -0.000294  -0.000440   0.001595   0.003475  -0.001113
    14  H    0.000007   0.000012   0.000000  -0.000139  -0.000184  -0.000053
    15  H    0.000003   0.000007   0.000022  -0.000012  -0.000233  -0.000226
    16  Cu  -0.000440   0.000160  -0.000415  -0.000927  -0.004514  -0.002922
    17  H   -0.000002   0.000014   0.000004  -0.000004  -0.000006   0.000001
    18  H    0.000002  -0.000005   0.000000   0.000000   0.000004   0.000000
    19  H   -0.000002   0.000001   0.000000   0.000000  -0.000002   0.000000
    20  C    0.000000  -0.000015  -0.000010   0.000001  -0.000004  -0.000001
    21  C    0.000029  -0.000011   0.000043  -0.000006   0.000016   0.000011
    22  H    0.000000   0.000002   0.000006   0.000000   0.000002   0.000000
    23  C   -0.000003   0.000005  -0.000008   0.000000   0.000014   0.000003
    24  H   -0.000002   0.000001  -0.000008  -0.000001  -0.000009  -0.000002
    25  O   -0.000006  -0.000004  -0.000009   0.000000   0.000003   0.000000
    26  C    0.000063   0.000249  -0.000087   0.000111   0.000542  -0.000043
    27  H    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    28  N    0.000174  -0.000436   0.000085   0.000042  -0.000095  -0.000058
    29  C   -0.000016  -0.000072   0.000106  -0.000046  -0.000557  -0.000173
    30  O   -0.000069   0.000014  -0.000285   0.000021   0.000043  -0.000154
    31  H    0.000007  -0.000003   0.000003   0.000000  -0.000002  -0.000005
    32  H    0.000000  -0.000001  -0.000003   0.000000   0.000000   0.000000
    33  O    0.000176   0.000444   0.000023  -0.000032   0.000053   0.000010
    34  O    0.000000   0.000000   0.000094   0.000001  -0.000001  -0.000001
    35  Cl   0.000020  -0.000030   0.000178   0.000167   0.000371  -0.000173
    36  H    0.000000   0.000000  -0.000009   0.000001   0.000001   0.000000
    37  H   -0.000279   0.000106   0.000001  -0.000004  -0.000032   0.000006
    38  H    0.000106  -0.000461  -0.000001   0.000017   0.000087  -0.000004
    39  H    0.000001  -0.000001  -0.000160  -0.000002   0.000013   0.000054
    40  H   -0.000004   0.000017  -0.000002  -0.000210  -0.000202  -0.000046
    41  H   -0.000032   0.000087   0.000013  -0.000202  -0.000888  -0.000098
    42  O    0.000006  -0.000004   0.000054  -0.000046  -0.000098   0.002681
    43  H    0.000003  -0.000002  -0.000027   0.000012   0.000065   0.000561
    44  H   -0.000035   0.000076   0.000007  -0.000006  -0.000037   0.000001
    45  H    0.000003   0.000008  -0.000009   0.000000   0.000026   0.000010
    46  H    0.000001   0.000029   0.000002  -0.000006   0.000042   0.000013
              43         44         45         46
     1  C    0.001861   0.000264   0.000661   0.000832
     2  C    0.000301   0.000029  -0.000016  -0.000109
     3  C   -0.000100  -0.000003  -0.000005  -0.000009
     4  H    0.000000   0.000003   0.000001   0.000001
     5  H    0.000008   0.000000   0.000000   0.000000
     6  H    0.000011  -0.000002   0.000000  -0.000001
     7  C    0.000150   0.000003   0.000070   0.000085
     8  H   -0.000022  -0.000008  -0.000016   0.000004
     9  H    0.000017   0.000002   0.000000  -0.000002
    10  H    0.000009   0.000000   0.000002   0.000003
    11  C   -0.002761  -0.000311  -0.001062  -0.000999
    12  O    0.000402  -0.000013   0.000169   0.000249
    13  N   -0.000371   0.000056  -0.001551  -0.001033
    14  H    0.000013   0.000032   0.000092   0.000046
    15  H    0.000079   0.000026   0.000291   0.000135
    16  Cu   0.000145  -0.004540  -0.003820  -0.001376
    17  H    0.000000  -0.000173  -0.000061  -0.000134
    18  H    0.000000   0.000008  -0.000020  -0.000025
    19  H    0.000000   0.000092   0.000003   0.000010
    20  C    0.000000   0.001042   0.000381   0.000150
    21  C    0.000001   0.000042   0.000152   0.000164
    22  H    0.000000  -0.000069   0.000015  -0.000015
    23  C   -0.000007  -0.000629  -0.001276  -0.000572
    24  H    0.000001  -0.000048   0.000055   0.000048
    25  O   -0.000004  -0.000080  -0.000122  -0.000081
    26  C   -0.000091  -0.001973  -0.002258  -0.001991
    27  H    0.000000  -0.000017   0.000008  -0.000001
    28  N    0.000081   0.002956   0.002864   0.002291
    29  C    0.000213   0.003141   0.005880   0.002857
    30  O   -0.000065  -0.000073  -0.000516  -0.000337
    31  H    0.000006   0.000043   0.000063   0.000022
    32  H    0.000000   0.000051  -0.000091  -0.000012
    33  O   -0.000001   0.000067  -0.000006  -0.000190
    34  O    0.000009  -0.000001   0.000003   0.000000
    35  Cl   0.000039   0.000391   0.000459  -0.000062
    36  H   -0.000002   0.000000  -0.000001   0.000000
    37  H    0.000003  -0.000035   0.000003   0.000001
    38  H   -0.000002   0.000076   0.000008   0.000029
    39  H   -0.000027   0.000007  -0.000009   0.000002
    40  H    0.000012  -0.000006   0.000000  -0.000006
    41  H    0.000065  -0.000037   0.000026   0.000042
    42  O    0.000561   0.000001   0.000010   0.000013
    43  H   -0.000510   0.000001  -0.000008  -0.000005
    44  H    0.000001  -0.000792  -0.000151  -0.000140
    45  H   -0.000008  -0.000151  -0.003103  -0.000118
    46  H   -0.000005  -0.000140  -0.000118  -0.002777
 Mulliken charges and spin densities:
               1          2
     1  C   -0.664723  -0.011315
     2  C    0.236919   0.002194
     3  C   -0.740717   0.000573
     4  H    0.148689  -0.000025
     5  H    0.169843   0.000192
     6  H    0.176453   0.000078
     7  C   -0.569644  -0.000520
     8  H    0.091256  -0.000067
     9  H    0.180485  -0.000059
    10  H    0.193424   0.000038
    11  C    0.299208   0.007897
    12  O   -0.111018   0.033100
    13  N    0.233090   0.075531
    14  H    0.343524  -0.002665
    15  H    0.284954  -0.003338
    16  Cu  -0.334983   0.795898
    17  H    0.223160  -0.000091
    18  H    0.147510  -0.000013
    19  H    0.177527   0.000074
    20  C   -0.745425   0.000577
    21  C    0.397036   0.002147
    22  H    0.180673  -0.000083
    23  C   -0.619249  -0.000306
    24  H    0.091718  -0.000061
    25  O   -0.158563   0.000666
    26  C   -0.944646  -0.010822
    27  H    0.170732   0.000183
    28  N    0.299415   0.077715
    29  C    0.453326   0.006448
    30  O   -0.157304   0.032529
    31  H    0.368690  -0.000053
    32  H    0.193037   0.000053
    33  O   -0.518529   0.000355
    34  O   -0.582373   0.000021
    35  Cl  -0.751774   0.000749
    36  H    0.301213   0.000019
    37  H    0.333547  -0.000234
    38  H    0.319053  -0.000090
    39  H    0.204518  -0.000201
    40  H    0.224151  -0.000044
    41  H    0.314862  -0.000849
    42  O   -0.147426   0.000559
    43  H    0.364117   0.000013
    44  H    0.322084  -0.000769
    45  H    0.259227  -0.002992
    46  H    0.342930  -0.003012
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.349860  -0.012164
     2  C    0.461070   0.002150
     3  C   -0.245733   0.000818
     7  C   -0.104478  -0.000607
    11  C    0.299208   0.007897
    12  O   -0.111018   0.033100
    13  N    0.861569   0.069528
    16  Cu  -0.334983   0.795898
    20  C   -0.249656   0.000821
    21  C    0.620196   0.002056
    23  C   -0.153821  -0.000398
    25  O    0.210127   0.000612
    26  C   -0.622562  -0.011592
    28  N    0.901572   0.071712
    29  C    0.453326   0.006448
    30  O   -0.157304   0.032529
    33  O    0.134071   0.000032
    34  O   -0.076642  -0.000161
    35  Cl  -0.751774   0.000749
    42  O    0.216691   0.000572
 APT charges:
               1
     1  C    0.231479
     2  C    0.189041
     3  C    0.049992
     4  H   -0.024110
     5  H   -0.020360
     6  H    0.011019
     7  C    0.019456
     8  H   -0.020198
     9  H   -0.006424
    10  H   -0.006295
    11  C    1.602600
    12  O   -1.200586
    13  N   -0.725982
    14  H    0.237650
    15  H    0.271913
    16  Cu   1.984025
    17  H   -0.055378
    18  H   -0.024927
    19  H    0.011173
    20  C    0.049465
    21  C    0.190732
    22  H   -0.006871
    23  C    0.020103
    24  H   -0.018650
    25  O   -0.962302
    26  C    0.230452
    27  H   -0.020817
    28  N   -0.723252
    29  C    1.601808
    30  O   -1.202878
    31  H    0.431983
    32  H   -0.005237
    33  O   -0.775180
    34  O   -0.811369
    35  Cl  -1.069129
    36  H    0.333390
    37  H    0.359655
    38  H    0.358105
    39  H    0.504368
    40  H   -0.053897
    41  H    0.031679
    42  O   -0.962137
    43  H    0.432257
    44  H    0.033498
    45  H    0.273455
    46  H    0.236683
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.263158
     2  C    0.135144
     3  C    0.016541
     7  C   -0.013461
    11  C    1.602600
    12  O   -1.200586
    13  N   -0.216419
    16  Cu   1.984025
    20  C    0.014894
    21  C    0.135354
    23  C   -0.010656
    25  O   -0.530320
    26  C    0.263950
    28  N   -0.213114
    29  C    1.601808
    30  O   -1.202878
    33  O   -0.057420
    34  O    0.026389
    35  Cl  -1.069129
    42  O   -0.529880
 Electronic spatial extent (au):  <R**2>=           8340.6570
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.6352    Y=            -16.2805    Z=             -0.5577  Tot=             16.5019
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -86.2188   YY=           -124.6050   ZZ=           -112.1937
   XY=              6.6151   XZ=              3.6617   YZ=              4.5082
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             21.4537   YY=            -16.9325   ZZ=             -4.5212
   XY=              6.6151   XZ=              3.6617   YZ=              4.5082
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             26.7921  YYY=            -82.0221  ZZZ=             60.8225  XYY=             14.9827
  XXY=            -37.6428  XXZ=             -3.2138  XZZ=             10.6626  YZZ=            -46.1133
  YYZ=             18.2117  XYZ=             11.3285
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7134.8859 YYYY=          -1396.2237 ZZZZ=           -903.2815 XXXY=             49.2071
 XXXZ=              4.1333 YYYX=            -19.9957 YYYZ=             45.9288 ZZZX=             21.6447
 ZZZY=              3.8256 XXYY=          -1629.2584 XXZZ=          -1224.3521 YYZZ=           -520.0168
 XXYZ=             30.2270 YYXZ=             37.7520 ZZXY=             25.1897
 N-N= 2.595678117703D+03 E-N=-1.242720510819D+04  KE= 3.053133179543D+03
  Exact polarizability: 264.964   0.480 220.808  -0.790   1.640 222.726
 Approx polarizability: 217.959  -0.091 198.283  -1.073   3.614 202.228
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00219      -2.46734      -0.88041      -0.82302
     2  C(13)              0.00127       1.42536       0.50860       0.47545
     3  C(13)              0.00064       0.71713       0.25589       0.23921
     4  H(1)               0.00000       0.01270       0.00453       0.00424
     5  H(1)               0.00005       0.23658       0.08442       0.07891
     6  H(1)              -0.00001      -0.02898      -0.01034      -0.00967
     7  C(13)             -0.00004      -0.04031      -0.01438      -0.01345
     8  H(1)               0.00000      -0.01990      -0.00710      -0.00664
     9  H(1)               0.00000      -0.01890      -0.00675      -0.00631
    10  H(1)               0.00001       0.05000       0.01784       0.01668
    11  C(13)             -0.00266      -2.99386      -1.06828      -0.99864
    12  O(17)              0.05519     -33.45528     -11.93768     -11.15948
    13  N(14)              0.06848      22.12474       7.89466       7.38002
    14  H(1)              -0.00125      -5.59580      -1.99672      -1.86656
    15  H(1)              -0.00139      -6.20535      -2.21422      -2.06988
    16  Cu(63)            -0.29164    -345.91629    -123.43153    -115.38525
    17  H(1)               0.00019       0.84355       0.30100       0.28138
    18  H(1)               0.00000       0.01661       0.00593       0.00554
    19  H(1)              -0.00001      -0.02814      -0.01004      -0.00939
    20  C(13)              0.00064       0.72275       0.25790       0.24108
    21  C(13)              0.00128       1.43829       0.51322       0.47976
    22  H(1)               0.00000      -0.01979      -0.00706      -0.00660
    23  C(13)             -0.00004      -0.04304      -0.01536      -0.01436
    24  H(1)               0.00000      -0.01833      -0.00654      -0.00611
    25  O(17)             -0.00002       0.01122       0.00400       0.00374
    26  C(13)             -0.00222      -2.49665      -0.89087      -0.83279
    27  H(1)               0.00005       0.23535       0.08398       0.07851
    28  N(14)              0.06937      22.41387       7.99783       7.47646
    29  C(13)             -0.00260      -2.92295      -1.04298      -0.97499
    30  O(17)              0.05399     -32.73139     -11.67937     -10.91802
    31  H(1)               0.00000       0.00074       0.00026       0.00025
    32  H(1)               0.00001       0.05094       0.01817       0.01699
    33  O(17)             -0.00523       3.16985       1.13108       1.05735
    34  O(17)             -0.00001       0.00671       0.00239       0.00224
    35  Cl(35)            -0.00420      -1.84269      -0.65752      -0.61466
    36  H(1)               0.00000       0.00004       0.00001       0.00001
    37  H(1)              -0.00006      -0.26327      -0.09394      -0.08782
    38  H(1)              -0.00004      -0.19897      -0.07100      -0.06637
    39  H(1)               0.00000       0.00375       0.00134       0.00125
    40  H(1)               0.00019       0.83626       0.29840       0.27895
    41  H(1)              -0.00004      -0.17986      -0.06418      -0.05999
    42  O(17)              0.00004      -0.02226      -0.00794      -0.00743
    43  H(1)               0.00000      -0.00461      -0.00165      -0.00154
    44  H(1)              -0.00003      -0.15326      -0.05469      -0.05112
    45  H(1)              -0.00141      -6.28813      -2.24376      -2.09749
    46  H(1)              -0.00129      -5.75819      -2.05466      -1.92072
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009344     -0.006165     -0.003178
     2   Atom        0.005520     -0.002918     -0.002602
     3   Atom        0.002204     -0.000903     -0.001301
     4   Atom        0.001169     -0.000286     -0.000883
     5   Atom        0.001142     -0.000591     -0.000551
     6   Atom        0.001591     -0.000860     -0.000731
     7   Atom        0.002467     -0.001166     -0.001301
     8   Atom        0.002237     -0.000980     -0.001257
     9   Atom        0.002330     -0.000977     -0.001353
    10   Atom        0.001330     -0.000708     -0.000622
    11   Atom        0.010970     -0.010125     -0.000845
    12   Atom        0.036454     -0.084971      0.048516
    13   Atom        0.075252     -0.069319     -0.005933
    14   Atom       -0.003236      0.000945      0.002291
    15   Atom        0.001168     -0.005760      0.004593
    16   Atom        2.122328     -3.467487      1.345159
    17   Atom        0.002587     -0.002058     -0.000528
    18   Atom        0.001358     -0.000472     -0.000886
    19   Atom        0.001644     -0.000927     -0.000717
    20   Atom        0.002414     -0.001109     -0.001305
    21   Atom        0.005425     -0.002800     -0.002625
    22   Atom        0.002106     -0.000736     -0.001370
    23   Atom        0.002320     -0.000927     -0.001393
    24   Atom        0.001937     -0.000484     -0.001453
    25   Atom        0.013256     -0.008696     -0.004560
    26   Atom        0.009931     -0.006915     -0.003016
    27   Atom        0.001209     -0.000642     -0.000567
    28   Atom        0.088253     -0.078446     -0.009807
    29   Atom        0.011292     -0.010814     -0.000478
    30   Atom        0.025763     -0.081090      0.055326
    31   Atom        0.001398     -0.002451      0.001053
    32   Atom        0.001253     -0.000573     -0.000681
    33   Atom       -0.007204      0.011651     -0.004446
    34   Atom       -0.000904      0.002072     -0.001168
    35   Atom       -0.002721      0.004977     -0.002256
    36   Atom       -0.000743      0.001551     -0.000807
    37   Atom       -0.004037      0.004522     -0.000485
    38   Atom       -0.003820      0.007700     -0.003879
    39   Atom       -0.001766      0.004068     -0.002301
    40   Atom        0.002325     -0.001882     -0.000443
    41   Atom        0.002915      0.000458     -0.003373
    42   Atom        0.013372     -0.008315     -0.005057
    43   Atom        0.001615     -0.002442      0.000827
    44   Atom        0.003861     -0.000477     -0.003384
    45   Atom        0.001285     -0.004718      0.003433
    46   Atom       -0.002108     -0.000603      0.002711
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.004362     -0.001863      0.001546
     2   Atom       -0.000327      0.000946      0.000415
     3   Atom        0.001201     -0.000023     -0.000040
     4   Atom        0.001063      0.000110      0.000048
     5   Atom        0.000335      0.000317      0.000042
     6   Atom        0.000467     -0.000306     -0.000021
     7   Atom       -0.001072      0.001055     -0.000276
     8   Atom       -0.002148      0.001970     -0.000888
     9   Atom       -0.001220      0.000139      0.000010
    10   Atom       -0.000557      0.000741     -0.000183
    11   Atom        0.006424     -0.004425      0.005038
    12   Atom       -0.017881     -0.137467      0.007624
    13   Atom        0.044969      0.110076      0.031932
    14   Atom        0.004212      0.007277      0.014462
    15   Atom       -0.002632      0.015494     -0.007167
    16   Atom        0.217183     -0.168624      2.055398
    17   Atom       -0.000465     -0.002169      0.000338
    18   Atom       -0.000907     -0.000090      0.000030
    19   Atom       -0.000245      0.000359     -0.000006
    20   Atom       -0.000884      0.000096     -0.000053
    21   Atom        0.001131     -0.000730      0.000358
    22   Atom        0.001520      0.000005      0.000061
    23   Atom        0.001453     -0.000895     -0.000321
    24   Atom        0.002553     -0.001744     -0.000992
    25   Atom       -0.007836      0.005326      0.000742
    26   Atom       -0.003087      0.001979      0.001437
    27   Atom       -0.000156     -0.000283      0.000005
    28   Atom       -0.028784     -0.112891      0.019470
    29   Atom       -0.005009      0.004414      0.005141
    30   Atom        0.022562      0.133899      0.014806
    31   Atom        0.000146      0.003148      0.000408
    32   Atom        0.000778     -0.000655     -0.000233
    33   Atom       -0.000812      0.000270     -0.006390
    34   Atom       -0.001349     -0.000406      0.001109
    35   Atom       -0.000851      0.000308     -0.004316
    36   Atom       -0.000675     -0.000160      0.000595
    37   Atom       -0.000331      0.000233     -0.005777
    38   Atom       -0.000454      0.000063     -0.001592
    39   Atom       -0.002004     -0.000322      0.001081
    40   Atom        0.000942      0.002164      0.000610
    41   Atom        0.005568     -0.000275     -0.000434
    42   Atom        0.008639     -0.004940      0.000985
    43   Atom        0.000031     -0.003176      0.000302
    44   Atom       -0.005244      0.000330     -0.000445
    45   Atom        0.003838     -0.014890     -0.008809
    46   Atom       -0.004582     -0.008848      0.013735
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0081    -1.088    -0.388    -0.363 -0.2622  0.8881 -0.3775
     1 C(13)  Bbb    -0.0025    -0.338    -0.121    -0.113  0.0006  0.3913  0.9203
              Bcc     0.0106     1.427     0.509     0.476  0.9650  0.2411 -0.1032
 
              Baa    -0.0033    -0.440    -0.157    -0.147  0.0950  0.7851 -0.6121
     2 C(13)  Bbb    -0.0024    -0.316    -0.113    -0.105 -0.0684  0.6186  0.7827
              Bcc     0.0056     0.757     0.270     0.252  0.9931 -0.0325  0.1124
 
              Baa    -0.0013    -0.180    -0.064    -0.060 -0.2432  0.7296  0.6392
     3 C(13)  Bbb    -0.0013    -0.171    -0.061    -0.057  0.2130 -0.6027  0.7690
              Bcc     0.0026     0.351     0.125     0.117  0.9463  0.3232 -0.0088
 
              Baa    -0.0009    -0.475    -0.169    -0.158 -0.1312  0.1530  0.9795
     4 H(1)   Bbb    -0.0008    -0.451    -0.161    -0.150 -0.4492  0.8716 -0.1963
              Bcc     0.0017     0.926     0.330     0.309  0.8837  0.4658  0.0456
 
              Baa    -0.0007    -0.352    -0.125    -0.117 -0.2248  0.9285  0.2956
     5 H(1)   Bbb    -0.0006    -0.321    -0.115    -0.107 -0.1083 -0.3253  0.9394
              Bcc     0.0013     0.673     0.240     0.224  0.9684  0.1792  0.1737
 
              Baa    -0.0010    -0.508    -0.181    -0.170 -0.1987  0.9631 -0.1816
     6 H(1)   Bbb    -0.0008    -0.407    -0.145    -0.136  0.0867  0.2018  0.9756
              Bcc     0.0017     0.915     0.327     0.305  0.9762  0.1781 -0.1236
 
              Baa    -0.0016    -0.212    -0.075    -0.071 -0.2584 -0.0243  0.9657
     7 C(13)  Bbb    -0.0015    -0.196    -0.070    -0.065  0.2401  0.9667  0.0885
              Bcc     0.0030     0.407     0.145     0.136  0.9357 -0.2548  0.2440
 
              Baa    -0.0022    -1.159    -0.414    -0.387 -0.5243 -0.3754  0.7643
     8 H(1)   Bbb    -0.0020    -1.066    -0.381    -0.356  0.1755  0.8307  0.5284
              Bcc     0.0042     2.226     0.794     0.742  0.8332 -0.4112  0.3697
 
              Baa    -0.0014    -0.758    -0.271    -0.253  0.2609  0.7303 -0.6313
     9 H(1)   Bbb    -0.0013    -0.701    -0.250    -0.234  0.1740  0.6077  0.7749
              Bcc     0.0027     1.460     0.521     0.487  0.9496 -0.3120  0.0315
 
              Baa    -0.0009    -0.465    -0.166    -0.155 -0.3533 -0.1741  0.9192
    10 H(1)   Bbb    -0.0008    -0.453    -0.162    -0.151  0.1617  0.9564  0.2433
              Bcc     0.0017     0.918     0.328     0.306  0.9214 -0.2346  0.3097
 
              Baa    -0.0146    -1.964    -0.701    -0.655 -0.2879  0.8661 -0.4087
    11 C(13)  Bbb     0.0012     0.162     0.058     0.054  0.1038  0.4525  0.8857
              Bcc     0.0134     1.802     0.643     0.601  0.9520  0.2126 -0.2201
 
              Baa    -0.0995     7.199     2.569     2.401  0.6488  0.4961  0.5770
    12 O(17)  Bbb    -0.0818     5.919     2.112     1.974 -0.3183  0.8657 -0.3864
              Bcc     0.1813   -13.118    -4.681    -4.376 -0.6912  0.0670  0.7195
 
              Baa    -0.0830    -3.200    -1.142    -1.068 -0.3655 -0.5507  0.7504
    13 N(14)  Bbb    -0.0820    -3.162    -1.128    -1.055 -0.4787  0.8026  0.3559
              Bcc     0.1650     6.362     2.270     2.122  0.7983  0.2291  0.5570
 
              Baa    -0.0134    -7.127    -2.543    -2.377 -0.2436 -0.6532  0.7169
    14 H(1)   Bbb    -0.0057    -3.065    -1.094    -1.022  0.9064 -0.4164 -0.0714
              Bcc     0.0191    10.192     3.637     3.400  0.3452  0.6324  0.6935
 
              Baa    -0.0139    -7.424    -2.649    -2.476 -0.6252  0.3916  0.6751
    15 H(1)   Bbb    -0.0065    -3.466    -1.237    -1.156  0.4653  0.8815 -0.0804
              Bcc     0.0204    10.890     3.886     3.632  0.6266 -0.2638  0.7333
 
              Baa    -4.2366  -599.829  -214.034  -200.081 -0.0412  0.9372 -0.3464
    16 Cu(63) Bbb     2.0340   287.984   102.760    96.061  0.6414  0.2906  0.7101
              Bcc     2.2026   311.845   111.274   104.020  0.7661 -0.1929 -0.6131
 
              Baa    -0.0021    -1.136    -0.405    -0.379  0.0043  0.9796 -0.2008
    17 H(1)   Bbb    -0.0016    -0.867    -0.309    -0.289  0.4660  0.1757  0.8672
              Bcc     0.0038     2.003     0.715     0.668  0.8848 -0.0973 -0.4557
 
              Baa    -0.0009    -0.475    -0.169    -0.158  0.0891  0.1225  0.9885
    18 H(1)   Bbb    -0.0008    -0.451    -0.161    -0.150  0.3715  0.9167 -0.1471
              Bcc     0.0017     0.926     0.330     0.309  0.9241 -0.3803 -0.0362
 
              Baa    -0.0010    -0.509    -0.182    -0.170  0.1124  0.9833 -0.1434
    19 H(1)   Bbb    -0.0008    -0.408    -0.146    -0.136 -0.1298  0.1576  0.9789
              Bcc     0.0017     0.917     0.327     0.306  0.9852 -0.0914  0.1453
 
              Baa    -0.0013    -0.180    -0.064    -0.060  0.1600  0.7496  0.6423
    20 C(13)  Bbb    -0.0013    -0.172    -0.061    -0.057 -0.1683 -0.6204  0.7660
              Bcc     0.0026     0.352     0.126     0.118  0.9727 -0.2307  0.0269
 
              Baa    -0.0033    -0.441    -0.157    -0.147 -0.1523  0.7898 -0.5942
    21 C(13)  Bbb    -0.0023    -0.315    -0.112    -0.105 -0.0121  0.5997  0.8002
              Bcc     0.0056     0.756     0.270     0.252  0.9883  0.1291 -0.0817
 
              Baa    -0.0014    -0.768    -0.274    -0.256 -0.3077  0.7200 -0.6220
    22 H(1)   Bbb    -0.0013    -0.708    -0.253    -0.236 -0.2528  0.5684  0.7830
              Bcc     0.0028     1.476     0.527     0.492  0.9173  0.3982  0.0071
 
              Baa    -0.0016    -0.214    -0.077    -0.072  0.2486 -0.0757  0.9657
    23 C(13)  Bbb    -0.0015    -0.198    -0.071    -0.066 -0.3206  0.9343  0.1557
              Bcc     0.0031     0.413     0.147     0.138  0.9140  0.3483 -0.2080
 
              Baa    -0.0022    -1.185    -0.423    -0.395  0.5385 -0.3549  0.7642
    24 H(1)   Bbb    -0.0020    -1.086    -0.387    -0.362 -0.2647  0.7898  0.5533
              Bcc     0.0043     2.271     0.810     0.757  0.8000  0.5003 -0.3313
 
              Baa    -0.0120     0.870     0.311     0.290  0.3423  0.8791 -0.3316
    25 O(17)  Bbb    -0.0048     0.351     0.125     0.117 -0.1028  0.3858  0.9168
              Bcc     0.0169    -1.221    -0.436    -0.407  0.9339 -0.2798  0.2224
 
              Baa    -0.0081    -1.086    -0.388    -0.362  0.1947  0.9213 -0.3367
    26 C(13)  Bbb    -0.0026    -0.349    -0.124    -0.116 -0.0603  0.3538  0.9334
              Bcc     0.0107     1.435     0.512     0.479  0.9790 -0.1615  0.1244
 
              Baa    -0.0007    -0.353    -0.126    -0.118  0.1277  0.9360  0.3280
    27 H(1)   Bbb    -0.0006    -0.322    -0.115    -0.108  0.1159 -0.3426  0.9323
              Bcc     0.0013     0.675     0.241     0.225  0.9850 -0.0811 -0.1522
 
              Baa    -0.0842    -3.246    -1.158    -1.083  0.4062 -0.5183  0.7526
    28 N(14)  Bbb    -0.0831    -3.203    -1.143    -1.069  0.3870  0.8437  0.3721
              Bcc     0.1672     6.449     2.301     2.151  0.8278 -0.1401 -0.5433
 
              Baa    -0.0145    -1.946    -0.694    -0.649  0.2402  0.8845 -0.3999
    29 C(13)  Bbb     0.0013     0.171     0.061     0.057 -0.1664  0.4434  0.8807
              Bcc     0.0132     1.774     0.633     0.592  0.9564 -0.1450  0.2537
 
              Baa    -0.0976     7.062     2.520     2.356  0.6954 -0.4429 -0.5660
    30 O(17)  Bbb    -0.0803     5.810     2.073     1.938  0.2707  0.8910 -0.3645
              Bcc     0.1779   -12.872    -4.593    -4.294  0.6657  0.1003  0.7394
 
              Baa    -0.0025    -1.353    -0.483    -0.451  0.1719  0.9505 -0.2589
    31 H(1)   Bbb    -0.0019    -0.995    -0.355    -0.332 -0.6682  0.3056  0.6783
              Bcc     0.0044     2.347     0.838     0.783  0.7238  0.0564  0.6877
 
              Baa    -0.0009    -0.471    -0.168    -0.157  0.3530 -0.1998  0.9140
    32 H(1)   Bbb    -0.0009    -0.457    -0.163    -0.153 -0.2478  0.9221  0.2973
              Bcc     0.0017     0.928     0.331     0.310  0.9022  0.3314 -0.2760
 
              Baa    -0.0072     0.524     0.187     0.175  0.9990  0.0451  0.0064
    33 O(17)  Bbb    -0.0067     0.483     0.172     0.161 -0.0209  0.3284  0.9443
              Bcc     0.0139    -1.007    -0.359    -0.336 -0.0405  0.9435 -0.3290
 
              Baa    -0.0015     0.109     0.039     0.037 -0.1070 -0.3305  0.9377
    34 O(17)  Bbb    -0.0014     0.103     0.037     0.034  0.9326  0.2937  0.2099
              Bcc     0.0029    -0.212    -0.076    -0.071 -0.3447  0.8970  0.2768
 
              Baa    -0.0043    -0.224    -0.080    -0.075  0.0544  0.4262  0.9030
    35 Cl(35) Bbb    -0.0028    -0.147    -0.052    -0.049  0.9943  0.0599 -0.0882
              Bcc     0.0071     0.370     0.132     0.124 -0.0917  0.9026 -0.4205
 
              Baa    -0.0009    -0.506    -0.181    -0.169 -0.0478 -0.2436  0.9687
    36 H(1)   Bbb    -0.0009    -0.495    -0.176    -0.165  0.9655  0.2373  0.1073
              Bcc     0.0019     1.001     0.357     0.334 -0.2561  0.9404  0.2238
 
              Baa    -0.0043    -2.283    -0.815    -0.761 -0.0553  0.5465  0.8356
    37 H(1)   Bbb    -0.0040    -2.160    -0.771    -0.721  0.9979  0.0577  0.0283
              Bcc     0.0083     4.443     1.585     1.482 -0.0327  0.8355 -0.5485
 
              Baa    -0.0041    -2.184    -0.779    -0.729 -0.0052  0.1335  0.9910
    38 H(1)   Bbb    -0.0038    -2.048    -0.731    -0.683  0.9992  0.0393 -0.0001
              Bcc     0.0079     4.232     1.510     1.412 -0.0390  0.9903 -0.1336
 
              Baa    -0.0025    -1.324    -0.472    -0.441 -0.0817 -0.1866  0.9790
    39 H(1)   Bbb    -0.0024    -1.273    -0.454    -0.425  0.9527  0.2738  0.1316
              Bcc     0.0049     2.597     0.927     0.866 -0.2926  0.9435  0.1554
 
              Baa    -0.0021    -1.130    -0.403    -0.377 -0.0904  0.9676 -0.2356
    40 H(1)   Bbb    -0.0016    -0.861    -0.307    -0.287 -0.5044  0.1595  0.8486
              Bcc     0.0037     1.992     0.711     0.664  0.8587  0.1956  0.4736
 
              Baa    -0.0041    -2.165    -0.773    -0.722 -0.5994  0.7626  0.2434
    41 H(1)   Bbb    -0.0034    -1.789    -0.638    -0.597  0.1868 -0.1625  0.9689
              Bcc     0.0074     3.954     1.411     1.319  0.7784  0.6262 -0.0451
 
              Baa    -0.0123     0.892     0.318     0.298 -0.3587  0.8610 -0.3605
    42 O(17)  Bbb    -0.0049     0.356     0.127     0.119  0.0552  0.4050  0.9126
              Bcc     0.0172    -1.248    -0.445    -0.416  0.9318  0.3075 -0.1928
 
              Baa    -0.0026    -1.362    -0.486    -0.454 -0.2439  0.9185 -0.3112
    43 H(1)   Bbb    -0.0019    -0.999    -0.357    -0.333  0.6166  0.3946  0.6812
              Bcc     0.0044     2.361     0.843     0.788  0.7485 -0.0257 -0.6626
 
              Baa    -0.0040    -2.154    -0.769    -0.719  0.5222  0.8044  0.2834
    44 H(1)   Bbb    -0.0034    -1.790    -0.639    -0.597 -0.1964 -0.2099  0.9578
              Bcc     0.0074     3.944     1.407     1.316  0.8299 -0.5558  0.0484
 
              Baa    -0.0141    -7.512    -2.681    -2.506  0.5732  0.4246  0.7009
    45 H(1)   Bbb    -0.0065    -3.466    -1.237    -1.156 -0.5404  0.8388 -0.0662
              Bcc     0.0206    10.978     3.917     3.662 -0.6160 -0.3408  0.7102
 
              Baa    -0.0135    -7.211    -2.573    -2.405  0.2865 -0.6485  0.7052
    46 H(1)   Bbb    -0.0058    -3.080    -1.099    -1.028  0.8639  0.4932  0.1025
              Bcc     0.0193    10.291     3.672     3.433 -0.4143  0.5798  0.7015
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul  1 05:26:19 2021, MaxMem=  4294967296 cpu:        62.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.03676506D+00-6.40525555D+00-2.19433490D-01
 Polarizability= 2.64963701D+02 4.79959758D-01 2.20807712D+02
                -7.90450353D-01 1.64003275D+00 2.22725821D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -11.2904   -2.6561   -0.0023   -0.0022    0.0019   10.4316
 Low frequencies ---   14.0568   16.6844   22.2778
 Diagonal vibrational polarizability:
     1759.2877995     392.7914993     726.3252854
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     11.3441                14.9329                21.9551
 Red. masses --      6.5376                 4.4739                 6.0350
 Frc consts  --      0.0005                 0.0006                 0.0017
 IR Inten    --      0.7589                 0.5649                 2.9681
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.04  -0.02    -0.03   0.02   0.00     0.01  -0.02   0.00
     2   6    -0.01  -0.06  -0.03     0.00   0.10  -0.02    -0.01  -0.05   0.03
     3   6    -0.01  -0.07  -0.03    -0.05   0.17  -0.04     0.03  -0.10   0.03
     4   1     0.00  -0.07  -0.01    -0.12   0.16  -0.03     0.06  -0.09   0.00
     5   1    -0.01  -0.09  -0.03    -0.03   0.22  -0.05     0.01  -0.11   0.05
     6   1    -0.02  -0.07  -0.03    -0.05   0.19  -0.04     0.03  -0.13   0.04
     7   6    -0.03  -0.07  -0.04     0.09   0.11  -0.03    -0.06  -0.05   0.07
     8   1    -0.03  -0.06  -0.04     0.13   0.06  -0.02    -0.08  -0.02   0.07
     9   1    -0.04  -0.06  -0.05     0.10   0.13  -0.04    -0.06  -0.08   0.08
    10   1    -0.03  -0.08  -0.05     0.11   0.16  -0.04    -0.07  -0.07   0.08
    11   6    -0.03  -0.03  -0.02    -0.01   0.01   0.01     0.01  -0.03   0.01
    12   8    -0.04  -0.01  -0.02     0.01  -0.04   0.02     0.01  -0.02   0.01
    13   7    -0.01  -0.04  -0.01     0.00  -0.05   0.02    -0.01   0.03   0.00
    14   1     0.00  -0.04  -0.01    -0.02  -0.07   0.04     0.00   0.06  -0.04
    15   1    -0.02  -0.04  -0.02     0.05  -0.05   0.00    -0.03   0.05   0.02
    16  29    -0.03  -0.01  -0.01     0.01  -0.09   0.04     0.00   0.01   0.00
    17   1     0.00   0.02   0.02     0.00   0.12  -0.03    -0.01   0.12  -0.02
    18   1     0.02   0.08   0.06     0.15   0.23  -0.04     0.03   0.04  -0.11
    19   1    -0.02   0.11   0.03     0.05   0.26  -0.06     0.00  -0.02  -0.02
    20   6    -0.01   0.08   0.04     0.05   0.23  -0.05     0.00   0.04  -0.04
    21   6    -0.02   0.04   0.02    -0.02   0.12  -0.03    -0.01   0.06   0.00
    22   1    -0.07   0.07  -0.02    -0.18   0.15  -0.02    -0.05  -0.01   0.14
    23   6    -0.05   0.04  -0.01    -0.16   0.14  -0.02    -0.05   0.06   0.11
    24   1    -0.06   0.01  -0.03    -0.20   0.06  -0.01    -0.06   0.07   0.15
    25   8    -0.04   0.07   0.02     0.03   0.00   0.00    -0.02  -0.19   0.02
    26   6    -0.01   0.02   0.02     0.04   0.01  -0.01     0.00  -0.02  -0.03
    27   1    -0.01   0.09   0.04     0.02   0.31  -0.07     0.00   0.10  -0.02
    28   7    -0.01  -0.02   0.01     0.00  -0.07   0.02    -0.01   0.02  -0.01
    29   6    -0.03   0.04   0.01     0.02  -0.03   0.01    -0.01  -0.10   0.01
    30   8    -0.04   0.02   0.00     0.01  -0.08   0.02     0.00  -0.08   0.02
    31   1    -0.05   0.07   0.01     0.03  -0.02   0.00    -0.02  -0.24   0.04
    32   1    -0.05   0.05  -0.01    -0.19   0.21  -0.03    -0.06   0.12   0.13
    33   8    -0.01   0.00   0.02    -0.04  -0.06   0.04    -0.03  -0.03  -0.07
    34   8     0.50   0.15   0.19     0.00  -0.01  -0.07    -0.01   0.39  -0.25
    35  17    -0.04  -0.03  -0.04     0.01  -0.08  -0.01     0.04   0.03   0.06
    36   1     0.57   0.12   0.15     0.03  -0.02  -0.07     0.15   0.35  -0.25
    37   1    -0.01   0.01   0.02    -0.02  -0.06   0.04     0.00  -0.06  -0.08
    38   1     0.00  -0.01   0.03    -0.02  -0.06   0.04    -0.01  -0.02  -0.10
    39   1     0.34   0.10   0.12     0.01  -0.03  -0.05     0.02   0.29  -0.16
    40   1     0.00  -0.07  -0.02     0.00   0.08  -0.02    -0.01  -0.02   0.02
    41   1     0.00  -0.04  -0.01    -0.09   0.02   0.01     0.05  -0.02  -0.01
    42   8    -0.03  -0.03  -0.03    -0.03   0.07  -0.01     0.02  -0.07   0.02
    43   1    -0.04  -0.02  -0.03    -0.02   0.06  -0.01     0.02  -0.08   0.03
    44   1     0.01   0.03   0.04     0.13   0.01  -0.02     0.02  -0.03  -0.10
    45   1    -0.02  -0.03  -0.01    -0.05  -0.09  -0.01     0.00   0.04   0.01
    46   1     0.00  -0.03   0.03     0.02  -0.10   0.05    -0.01   0.05  -0.04
                      4                      5                      6
                      A                      A                      A
 Frequencies --     30.0647                34.6453                42.9626
 Red. masses --      5.2197                 5.9543                 7.1402
 Frc consts  --      0.0028                 0.0042                 0.0078
 IR Inten    --      3.2280                 2.0228                 1.1736
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.03  -0.03     0.00  -0.01   0.01    -0.01  -0.01   0.04
     2   6     0.02   0.10  -0.04    -0.02   0.10   0.08     0.01  -0.01   0.00
     3   6    -0.03   0.11  -0.13    -0.03   0.10   0.06    -0.03   0.10   0.05
     4   1    -0.09   0.10  -0.22    -0.08   0.09  -0.04    -0.08   0.09   0.16
     5   1    -0.01   0.22  -0.13    -0.05   0.20   0.11    -0.01   0.07   0.02
     6   1    -0.03   0.04  -0.10     0.03   0.03   0.10    -0.04   0.20   0.01
     7   6     0.10   0.12   0.07     0.04   0.11   0.21     0.08   0.00  -0.13
     8   1     0.14   0.11   0.14     0.05   0.12   0.23     0.11  -0.08  -0.17
     9   1     0.10   0.05   0.10     0.09   0.04   0.25     0.09   0.09  -0.17
    10   1     0.13   0.21   0.07     0.03   0.20   0.26     0.09  -0.02  -0.15
    11   6    -0.01  -0.11   0.01     0.05  -0.08   0.03     0.00   0.05   0.01
    12   8    -0.02  -0.11   0.03     0.03   0.00  -0.03     0.03  -0.03   0.02
    13   7     0.02  -0.04   0.00    -0.02  -0.01  -0.02     0.01  -0.08   0.03
    14   1     0.04  -0.04   0.01    -0.02  -0.03  -0.01     0.00  -0.12   0.09
    15   1     0.04  -0.04   0.00    -0.04  -0.03  -0.04     0.03  -0.12  -0.02
    16  29    -0.01  -0.03   0.03     0.00   0.04  -0.07     0.01  -0.01   0.00
    17   1    -0.01  -0.12   0.00     0.07   0.04   0.08     0.01   0.11  -0.01
    18   1    -0.07  -0.10   0.06     0.03   0.05   0.12    -0.04  -0.06  -0.14
    19   1     0.00  -0.07  -0.01    -0.04   0.05   0.15    -0.02  -0.17   0.00
    20   6    -0.02  -0.10   0.01     0.01   0.05   0.13    -0.01  -0.06  -0.03
    21   6     0.01  -0.07  -0.02     0.02   0.03   0.09     0.01   0.02   0.02
    22   1     0.12  -0.03  -0.12    -0.07   0.02   0.13     0.07  -0.07   0.18
    23   6     0.09  -0.08  -0.10    -0.01   0.03   0.12     0.05   0.02   0.15
    24   1     0.11  -0.05  -0.12    -0.01   0.02   0.09     0.06   0.08   0.20
    25   8     0.04   0.20  -0.04    -0.10  -0.09   0.08    -0.03  -0.18   0.02
    26   6    -0.01   0.02   0.02     0.00   0.00   0.03    -0.01   0.01  -0.03
    27   1    -0.01  -0.17  -0.01     0.03   0.07   0.17     0.00  -0.03   0.01
    28   7     0.00   0.02   0.02     0.03  -0.01  -0.02     0.01   0.09  -0.03
    29   6     0.01   0.09  -0.01    -0.05  -0.02   0.02     0.00  -0.06   0.00
    30   8     0.00   0.04   0.01    -0.04   0.05  -0.04     0.02   0.02  -0.01
    31   1     0.05   0.23  -0.05    -0.13  -0.09   0.07    -0.03  -0.21   0.04
    32   1     0.10  -0.15  -0.12     0.01   0.06   0.16     0.06   0.05   0.17
    33   8     0.08  -0.02   0.01     0.01   0.01  -0.04     0.38   0.00  -0.02
    34   8    -0.03   0.19  -0.06     0.06  -0.11  -0.06    -0.01   0.06   0.04
    35  17    -0.10  -0.02   0.05    -0.03  -0.03  -0.17    -0.22  -0.03  -0.04
    36   1     0.09   0.17  -0.05     0.00  -0.10  -0.08     0.02   0.05   0.01
    37   1     0.05  -0.02   0.01     0.01   0.01  -0.04     0.11   0.01  -0.03
    38   1     0.05  -0.02   0.00     0.02   0.00  -0.04     0.07   0.01  -0.03
    39   1    -0.04   0.14  -0.03     0.03  -0.08  -0.10    -0.07   0.03   0.02
    40   1     0.03   0.17  -0.07    -0.07   0.17   0.04     0.00  -0.10   0.03
    41   1    -0.07  -0.04  -0.10    -0.05  -0.02  -0.05    -0.05   0.00   0.09
    42   8    -0.01  -0.19   0.01     0.12  -0.21   0.10    -0.03   0.17  -0.02
    43   1    -0.02  -0.24   0.03     0.15  -0.23   0.11    -0.02   0.20  -0.03
    44   1    -0.05   0.03   0.07     0.01   0.00   0.02    -0.04   0.00  -0.09
    45   1    -0.01   0.03   0.03     0.06  -0.02  -0.03     0.02   0.13   0.04
    46   1     0.01   0.03   0.01     0.04  -0.02   0.00     0.01   0.14  -0.09
                      7                      8                      9
                      A                      A                      A
 Frequencies --     56.5252                66.4666                67.1088
 Red. masses --      5.4019                 1.3872                 2.1214
 Frc consts  --      0.0102                 0.0036                 0.0056
 IR Inten    --      5.7925               147.5295                67.4915
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.05  -0.01     0.01  -0.01   0.00    -0.01   0.02  -0.01
     2   6     0.09  -0.02  -0.06     0.00  -0.01   0.01     0.00   0.02  -0.01
     3   6     0.04   0.02  -0.10     0.00   0.03   0.04     0.01  -0.06  -0.08
     4   1     0.01   0.01  -0.09    -0.02   0.02   0.09     0.04  -0.06  -0.17
     5   1     0.07   0.05  -0.13     0.00   0.01   0.04     0.01  -0.03  -0.07
     6   1     0.02   0.03  -0.11     0.00   0.07   0.03     0.00  -0.15  -0.05
     7   6     0.14  -0.01  -0.07     0.03  -0.01  -0.03    -0.06   0.02   0.07
     8   1     0.17  -0.03  -0.04     0.03  -0.03  -0.06    -0.06   0.07   0.14
     9   1     0.12   0.00  -0.07     0.05   0.02  -0.04    -0.11  -0.05   0.09
    10   1     0.16   0.02  -0.09     0.02  -0.01  -0.02    -0.04   0.02   0.05
    11   6     0.02  -0.04  -0.01     0.01   0.00   0.00    -0.02   0.01   0.00
    12   8    -0.03   0.06  -0.01     0.02   0.01  -0.02    -0.02  -0.01   0.03
    13   7     0.08  -0.07   0.02     0.00  -0.02  -0.01     0.00   0.04   0.01
    14   1     0.14  -0.11   0.10     0.00  -0.04   0.01    -0.01   0.07  -0.02
    15   1     0.07  -0.14  -0.06    -0.01  -0.04  -0.03     0.02   0.08   0.05
    16  29     0.01   0.08   0.02     0.00   0.01  -0.03    -0.01  -0.01   0.05
    17   1    -0.08   0.04  -0.07     0.03  -0.05   0.02    -0.05   0.09  -0.03
    18   1    -0.01  -0.01  -0.18     0.03   0.03   0.11    -0.04  -0.04  -0.18
    19   1     0.00  -0.06  -0.12     0.00   0.08   0.04     0.00  -0.14  -0.06
    20   6    -0.02  -0.01  -0.13     0.01   0.03   0.05    -0.02  -0.05  -0.09
    21   6    -0.05   0.00  -0.06     0.01  -0.02   0.01    -0.01   0.03  -0.02
    22   1    -0.03  -0.04   0.01    -0.06   0.02  -0.05     0.09  -0.04   0.08
    23   6    -0.07   0.00   0.00    -0.02  -0.01  -0.04     0.03   0.03   0.07
    24   1    -0.09   0.01   0.06    -0.02  -0.04  -0.09     0.02   0.07   0.14
    25   8     0.02  -0.18  -0.01    -0.02  -0.01   0.01     0.03   0.01  -0.01
    26   6    -0.02  -0.03  -0.03     0.00  -0.02   0.00    -0.01   0.03  -0.01
    27   1    -0.04   0.03  -0.14     0.01   0.01   0.04    -0.02  -0.01  -0.07
    28   7    -0.04  -0.01   0.00     0.01  -0.03  -0.01    -0.02   0.05   0.01
    29   6     0.02  -0.06  -0.02    -0.01   0.00   0.00     0.01   0.01   0.00
    30   8     0.06   0.05  -0.01    -0.01   0.01  -0.02     0.01   0.00   0.03
    31   1     0.05  -0.18   0.00    -0.03   0.00   0.00     0.04  -0.01   0.00
    32   1    -0.09   0.04  -0.02    -0.01  -0.02  -0.03     0.01   0.04   0.04
    33   8    -0.15   0.09   0.28    -0.02  -0.01   0.00     0.03   0.03   0.03
    34   8    -0.01   0.00   0.05    -0.07   0.03   0.00     0.00  -0.06  -0.08
    35  17    -0.06   0.02  -0.01    -0.01   0.01   0.03     0.02  -0.02  -0.07
    36   1    -0.06   0.01   0.01     0.71  -0.11   0.61     0.64  -0.17   0.44
    37   1    -0.04   0.21   0.32    -0.01   0.00   0.00     0.00   0.03   0.03
    38   1     0.05   0.03   0.39     0.01  -0.02   0.01    -0.01   0.04   0.02
    39   1    -0.03   0.01   0.04    -0.04   0.01   0.04     0.03  -0.05  -0.07
    40   1     0.12  -0.02  -0.05    -0.01  -0.04   0.02     0.03   0.09  -0.03
    41   1     0.02  -0.05   0.00     0.00  -0.01   0.01     0.00   0.02  -0.02
    42   8     0.02  -0.14   0.00     0.02   0.00   0.01    -0.04   0.01  -0.01
    43   1    -0.01  -0.12   0.00     0.03   0.01   0.00    -0.05   0.00  -0.01
    44   1    -0.01  -0.04  -0.07     0.01  -0.01   0.01    -0.01   0.02  -0.02
    45   1    -0.03  -0.03  -0.02     0.02  -0.05  -0.03    -0.04   0.08   0.06
    46   1    -0.09  -0.02   0.02     0.00  -0.05   0.02    -0.01   0.08  -0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --     68.8234                73.8795                85.8194
 Red. masses --      9.7289                 3.1789                 5.1030
 Frc consts  --      0.0272                 0.0102                 0.0221
 IR Inten    --     57.2327                 0.4763                 1.5546
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.03  -0.01    -0.01  -0.06   0.02     0.05   0.00   0.03
     2   6    -0.03   0.00  -0.03    -0.01  -0.05   0.01     0.07  -0.02  -0.02
     3   6    -0.05   0.02  -0.06    -0.06   0.11   0.12     0.05   0.00  -0.03
     4   1    -0.08   0.01  -0.08    -0.12   0.11   0.30     0.05   0.01   0.04
     5   1    -0.04   0.05  -0.07    -0.03   0.05   0.07     0.08  -0.04  -0.08
     6   1    -0.06   0.00  -0.05    -0.06   0.29   0.05     0.00   0.06  -0.06
     7   6     0.00   0.01   0.00     0.10  -0.04  -0.15     0.08  -0.03  -0.09
     8   1     0.01   0.01   0.02     0.11  -0.15  -0.27     0.09  -0.05  -0.10
     9   1     0.00   0.00   0.01     0.20   0.10  -0.18     0.07   0.02  -0.11
    10   1     0.01   0.04   0.01     0.07  -0.05  -0.11     0.10  -0.05  -0.11
    11   6    -0.05  -0.05  -0.01    -0.01  -0.05   0.01     0.00  -0.01   0.04
    12   8    -0.07  -0.01  -0.01    -0.02  -0.01  -0.01    -0.02   0.02   0.08
    13   7    -0.03  -0.03   0.00    -0.01  -0.07   0.01     0.06   0.03   0.06
    14   1     0.00  -0.05   0.03     0.02  -0.10   0.06     0.11   0.03   0.09
    15   1    -0.05  -0.07  -0.04    -0.03  -0.11  -0.04     0.05   0.01   0.05
    16  29    -0.05   0.05  -0.01    -0.03   0.00   0.00     0.00   0.10   0.09
    17   1    -0.08  -0.11   0.00    -0.06   0.14  -0.03    -0.07  -0.14   0.01
    18   1    -0.03   0.07   0.13    -0.08  -0.07  -0.23    -0.03   0.03   0.16
    19   1    -0.06   0.18  -0.02    -0.04  -0.22  -0.04     0.01   0.17  -0.04
    20   6    -0.07   0.07   0.02    -0.04  -0.07  -0.09    -0.03   0.03   0.01
    21   6    -0.10  -0.03  -0.03    -0.02   0.05   0.00    -0.06  -0.05  -0.02
    22   1    -0.21   0.05  -0.16     0.14  -0.05   0.15    -0.12   0.04  -0.18
    23   6    -0.17  -0.03  -0.14     0.06   0.04   0.13    -0.09  -0.05  -0.15
    24   1    -0.18  -0.09  -0.19     0.05   0.12   0.22    -0.09  -0.09  -0.21
    25   8    -0.07  -0.07   0.01     0.00   0.09  -0.03     0.02  -0.06   0.02
    26   6    -0.08  -0.04   0.00    -0.02   0.06  -0.01    -0.04  -0.02   0.03
    27   1    -0.09   0.04  -0.03    -0.03  -0.02  -0.05    -0.06  -0.04  -0.06
    28   7    -0.08  -0.06   0.00    -0.02   0.07   0.00    -0.06   0.01   0.07
    29   6    -0.07  -0.01   0.00    -0.02   0.04   0.00     0.01  -0.02   0.05
    30   8    -0.04   0.06  -0.01    -0.03  -0.01   0.02     0.02   0.00   0.08
    31   1    -0.06  -0.05   0.00     0.01   0.08  -0.02     0.05  -0.06   0.03
    32   1    -0.17  -0.03  -0.14     0.03   0.06   0.10    -0.09  -0.08  -0.16
    33   8     0.51   0.06   0.12    -0.04  -0.03  -0.04    -0.01  -0.14  -0.25
    34   8     0.02  -0.05  -0.04     0.02  -0.03  -0.04     0.03  -0.05  -0.05
    35  17     0.26   0.04   0.07     0.09   0.01   0.00    -0.03   0.01  -0.09
    36   1    -0.03  -0.03  -0.03     0.10  -0.04   0.04     0.06  -0.05   0.00
    37   1     0.08   0.13   0.13     0.06  -0.04  -0.04     0.04  -0.31  -0.29
    38   1    -0.02   0.03   0.17     0.02  -0.02  -0.05     0.00  -0.06  -0.39
    39   1     0.10  -0.02  -0.01     0.05  -0.02  -0.03     0.02  -0.03  -0.07
    40   1    -0.02   0.02  -0.03    -0.05  -0.17   0.05     0.11  -0.06   0.00
    41   1    -0.07  -0.04  -0.03    -0.03  -0.05   0.03     0.06   0.00   0.03
    42   8    -0.04  -0.11   0.00     0.02  -0.09   0.04    -0.02  -0.04   0.02
    43   1    -0.06  -0.11   0.01     0.02  -0.08   0.03    -0.05  -0.04   0.03
    44   1    -0.07  -0.03   0.03    -0.04   0.05  -0.02    -0.06  -0.02   0.03
    45   1    -0.06  -0.11  -0.06    -0.04   0.11   0.04    -0.04  -0.01   0.03
    46   1    -0.11  -0.11   0.06     0.00   0.10  -0.04    -0.12   0.00   0.10
                     13                     14                     15
                      A                      A                      A
 Frequencies --    106.3396               119.7497               140.8823
 Red. masses --      3.1556                 2.8590                 5.9910
 Frc consts  --      0.0210                 0.0242                 0.0701
 IR Inten    --      1.9576                 1.6743                 6.8393
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.05  -0.05    -0.01  -0.06   0.05    -0.02   0.01   0.04
     2   6    -0.05   0.00  -0.01     0.02  -0.01   0.02     0.00  -0.01   0.00
     3   6    -0.03   0.05   0.10    -0.02  -0.01  -0.06    -0.02   0.00  -0.04
     4   1     0.00   0.06   0.28    -0.06  -0.03  -0.15    -0.01   0.01   0.02
     5   1    -0.02  -0.09   0.06    -0.01   0.08  -0.05     0.02  -0.03  -0.09
     6   1    -0.06   0.20   0.03    -0.01  -0.09  -0.03    -0.08   0.04  -0.06
     7   6    -0.05  -0.01  -0.12     0.05   0.00   0.06     0.00  -0.01  -0.04
     8   1    -0.10  -0.05  -0.27     0.09   0.00   0.15     0.02  -0.01  -0.02
     9   1     0.05   0.08  -0.14    -0.02  -0.05   0.06    -0.04   0.01  -0.06
    10   1    -0.13  -0.07  -0.04     0.10   0.04   0.00     0.03  -0.03  -0.08
    11   6    -0.02  -0.04   0.00    -0.02   0.00   0.03    -0.03  -0.05   0.07
    12   8    -0.02  -0.05   0.02    -0.01  -0.02   0.02     0.00  -0.17   0.15
    13   7    -0.04   0.15  -0.03     0.01  -0.12   0.05    -0.01   0.04   0.06
    14   1    -0.09   0.26  -0.18     0.06  -0.20   0.16     0.00   0.05   0.06
    15   1    -0.01   0.28   0.13    -0.01  -0.22  -0.07    -0.03   0.04   0.07
    16  29     0.01  -0.05   0.04    -0.02  -0.01   0.00     0.00   0.04  -0.01
    17   1     0.07  -0.07   0.01     0.09  -0.03   0.00     0.05   0.03  -0.01
    18   1     0.01   0.04   0.21    -0.08   0.03   0.27     0.08   0.00  -0.10
    19   1     0.04   0.16   0.03    -0.01   0.17   0.06    -0.02  -0.08   0.04
    20   6     0.03   0.04   0.07    -0.01   0.03   0.11     0.04   0.00   0.00
    21   6     0.04  -0.01  -0.01     0.04   0.02  -0.01     0.04   0.00   0.00
    22   1    -0.03   0.06  -0.11    -0.02   0.08  -0.10     0.02  -0.03   0.07
    23   6     0.05  -0.01  -0.10     0.10   0.02  -0.10     0.01   0.00   0.06
    24   1     0.09  -0.03  -0.21     0.19   0.03  -0.26     0.00   0.00   0.09
    25   8     0.02  -0.08   0.01    -0.03  -0.08  -0.02    -0.06  -0.07   0.01
    26   6     0.02   0.02  -0.02    -0.01   0.08  -0.07     0.03  -0.03  -0.02
    27   1     0.03  -0.06   0.03     0.01  -0.12   0.08     0.05   0.09   0.06
    28   7     0.02   0.08  -0.01     0.00   0.18  -0.06     0.03  -0.10  -0.05
    29   6     0.03  -0.03   0.00    -0.02   0.00  -0.03     0.01   0.07  -0.07
    30   8     0.03  -0.03   0.02    -0.02  -0.03  -0.01     0.06   0.28  -0.18
    31   1     0.02  -0.12   0.02    -0.05  -0.15   0.01    -0.06   0.02  -0.03
    32   1     0.10  -0.06  -0.05     0.21  -0.06   0.00     0.00   0.04   0.06
    33   8     0.00   0.15   0.04    -0.06   0.00   0.01    -0.07   0.10  -0.08
    34   8     0.02  -0.02  -0.03     0.03  -0.03  -0.03     0.09  -0.09  -0.13
    35  17    -0.02   0.01  -0.03     0.04   0.01   0.01    -0.01  -0.07   0.12
    36   1     0.01  -0.02  -0.02     0.02  -0.03  -0.03     0.09  -0.10  -0.17
    37   1    -0.04   0.16   0.04     0.09   0.02   0.02    -0.46   0.01  -0.12
    38   1    -0.04   0.14   0.04     0.13  -0.01   0.03     0.37   0.14  -0.16
    39   1     0.01  -0.01  -0.04     0.04  -0.02  -0.03     0.09  -0.13  -0.10
    40   1    -0.09  -0.09   0.01     0.05   0.02   0.01     0.04  -0.02   0.01
    41   1     0.04   0.03  -0.11    -0.06  -0.05   0.09     0.00   0.00   0.02
    42   8    -0.01  -0.12   0.01    -0.04   0.07   0.01    -0.10   0.03   0.01
    43   1     0.00  -0.18   0.04    -0.04   0.11  -0.01    -0.11  -0.03   0.04
    44   1    -0.01   0.02  -0.06    -0.07   0.07  -0.13     0.07  -0.02   0.03
    45   1     0.00   0.14   0.08    -0.03   0.29   0.09     0.04  -0.15  -0.11
    46   1     0.04   0.14  -0.08     0.05   0.28  -0.20     0.04  -0.15   0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    143.7645               149.2385               159.1970
 Red. masses --      6.7178                 6.7418                 7.3567
 Frc consts  --      0.0818                 0.0885                 0.1099
 IR Inten    --     10.5974                17.3461                52.1865
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.05  -0.01    -0.03  -0.05   0.06    -0.08   0.03   0.01
     2   6    -0.08  -0.01   0.00     0.00  -0.02   0.01    -0.08   0.01  -0.01
     3   6    -0.10   0.01  -0.01    -0.05   0.00  -0.06    -0.10   0.02  -0.01
     4   1    -0.15   0.00  -0.07    -0.10  -0.01  -0.11    -0.08   0.03   0.07
     5   1    -0.11   0.09   0.02    -0.02   0.06  -0.08    -0.07  -0.04  -0.06
     6   1    -0.06  -0.03   0.02    -0.06  -0.04  -0.06    -0.15   0.08  -0.04
     7   6    -0.05   0.00   0.04     0.04  -0.02   0.01    -0.12   0.00  -0.05
     8   1    -0.04   0.00   0.07     0.08  -0.03   0.08    -0.13   0.01  -0.06
     9   1    -0.06  -0.03   0.05    -0.03  -0.03   0.00    -0.14   0.02  -0.06
    10   1    -0.04   0.03   0.03     0.09   0.01  -0.05    -0.12  -0.04  -0.06
    11   6    -0.06   0.04  -0.05    -0.05   0.00   0.04    -0.08  -0.04   0.04
    12   8    -0.11   0.20  -0.14    -0.07   0.07   0.00    -0.06  -0.12   0.08
    13   7    -0.06  -0.13  -0.02    -0.02  -0.09   0.07    -0.06   0.05   0.04
    14   1    -0.04  -0.19   0.07    -0.02  -0.11   0.10    -0.02   0.04   0.06
    15   1    -0.06  -0.20  -0.12    -0.01  -0.11   0.03    -0.07   0.03   0.02
    16  29     0.00   0.08  -0.02     0.00  -0.08   0.03    -0.01   0.14  -0.02
    17   1     0.02  -0.02   0.01     0.02   0.00   0.00     0.14   0.04  -0.01
    18   1     0.09   0.02   0.00     0.07   0.00  -0.05     0.11   0.03   0.05
    19   1     0.13   0.06  -0.06     0.03  -0.02   0.00     0.10   0.06   0.02
    20   6     0.08   0.02  -0.04     0.04   0.01  -0.02     0.11   0.03   0.02
    21   6     0.05   0.00   0.00     0.03  -0.01   0.00     0.11   0.03  -0.01
    22   1     0.07   0.01  -0.03     0.03  -0.02   0.02     0.09   0.03   0.01
    23   6     0.05   0.00  -0.02     0.00  -0.01   0.02     0.14   0.03   0.00
    24   1     0.04  -0.01  -0.01    -0.02  -0.02   0.05     0.18   0.05  -0.06
    25   8     0.13  -0.02   0.02     0.00  -0.06   0.02     0.06   0.00  -0.03
    26   6     0.06   0.00   0.04     0.03  -0.03   0.01     0.09   0.01  -0.04
    27   1     0.05   0.00  -0.10     0.04   0.05   0.00     0.11   0.02   0.03
    28   7     0.04   0.00   0.06     0.02  -0.06   0.01     0.07  -0.01  -0.02
    29   6     0.09  -0.03   0.06     0.03   0.02  -0.02     0.06  -0.03  -0.03
    30   8     0.08  -0.08   0.11     0.06   0.14  -0.07     0.04  -0.08  -0.02
    31   1     0.16  -0.04   0.04     0.01  -0.01   0.00     0.05  -0.03  -0.03
    32   1     0.03  -0.01  -0.05    -0.02   0.01  -0.01     0.19   0.01   0.06
    33   8     0.01   0.20  -0.13    -0.03   0.21  -0.17     0.02  -0.25   0.14
    34   8     0.05  -0.06  -0.07    -0.16   0.18   0.25    -0.09   0.11   0.13
    35  17    -0.05  -0.16   0.12     0.11  -0.01  -0.14     0.06  -0.14  -0.09
    36   1     0.12  -0.09  -0.15    -0.19   0.20   0.28    -0.11   0.11   0.13
    37   1     0.36   0.18  -0.13    -0.04   0.07  -0.20    -0.22  -0.19   0.14
    38   1    -0.22   0.21  -0.15     0.14   0.28  -0.29    -0.05  -0.28   0.19
    39   1     0.02  -0.15  -0.02    -0.15   0.23   0.24    -0.09   0.12   0.14
    40   1    -0.09   0.01  -0.01     0.04  -0.02   0.01    -0.07  -0.01   0.00
    41   1    -0.13  -0.04   0.04    -0.06  -0.04   0.09    -0.08   0.02  -0.02
    42   8    -0.01  -0.06   0.01    -0.04  -0.03   0.05    -0.11  -0.02   0.01
    43   1    -0.02   0.02  -0.03    -0.07   0.01   0.03    -0.11  -0.08   0.04
    44   1     0.07   0.00   0.03     0.06  -0.02   0.03     0.11   0.01  -0.05
    45   1     0.07  -0.04   0.02    -0.01  -0.05   0.02     0.07  -0.05  -0.07
    46   1     0.01  -0.03   0.11     0.05  -0.06   0.00     0.04  -0.04   0.02
                     19                     20                     21
                      A                      A                      A
 Frequencies --    166.6984               179.5372               180.9221
 Red. masses --      4.6755                 1.1729                 4.9574
 Frc consts  --      0.0765                 0.0223                 0.0956
 IR Inten    --      0.5280               230.7373                62.1663
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.05   0.10     0.01   0.01  -0.01     0.09   0.02  -0.02
     2   6     0.07   0.00  -0.01     0.00   0.01   0.00     0.08   0.01   0.01
     3   6     0.04  -0.02  -0.11     0.01   0.00   0.00     0.12  -0.02   0.04
     4   1     0.07  -0.02  -0.08     0.02   0.00   0.02     0.16  -0.01   0.06
     5   1     0.10  -0.05  -0.18     0.01  -0.02   0.00     0.10  -0.07   0.05
     6   1    -0.05  -0.02  -0.13     0.00   0.01   0.00     0.12   0.00   0.03
     7   6     0.05  -0.01  -0.08    -0.01   0.01  -0.01     0.09   0.01   0.02
     8   1     0.08   0.00   0.01    -0.01   0.01  -0.02     0.07   0.00  -0.03
     9   1    -0.09   0.01  -0.11     0.00   0.01  -0.01     0.15   0.01   0.03
    10   1     0.12  -0.05  -0.19    -0.01   0.00   0.00     0.05   0.02   0.07
    11   6    -0.03   0.07   0.11     0.01  -0.01   0.00     0.07   0.00   0.00
    12   8    -0.08   0.18   0.08     0.02  -0.05   0.02     0.07  -0.04   0.04
    13   7     0.02   0.08   0.11     0.00   0.02  -0.01     0.05   0.06  -0.04
    14   1    -0.01   0.11   0.07    -0.01   0.04  -0.03     0.05   0.09  -0.07
    15   1     0.01   0.11   0.15     0.00   0.04   0.01     0.04   0.09   0.00
    16  29    -0.01  -0.01   0.00     0.00   0.01   0.00     0.00   0.03  -0.01
    17   1     0.14   0.04  -0.01    -0.01   0.00   0.00    -0.06   0.01   0.00
    18   1     0.05   0.01   0.05    -0.02  -0.01   0.01    -0.17  -0.02   0.08
    19   1    -0.08  -0.02   0.12    -0.03  -0.01   0.01    -0.10   0.01   0.02
    20   6     0.02   0.01   0.10    -0.02  -0.01   0.01    -0.11  -0.02   0.03
    21   6     0.05   0.00   0.01    -0.01  -0.01   0.00    -0.07   0.01   0.00
    22   1    -0.10  -0.03   0.11    -0.03  -0.01   0.01    -0.12   0.01   0.01
    23   6     0.01   0.01   0.08    -0.02  -0.01   0.01    -0.06   0.01   0.00
    24   1     0.04   0.00   0.01    -0.03  -0.01   0.01    -0.03   0.01  -0.05
    25   8    -0.04   0.08  -0.12    -0.01   0.00  -0.01    -0.04   0.04  -0.04
    26   6     0.01  -0.05  -0.10    -0.01  -0.01   0.00    -0.08   0.03  -0.03
    27   1     0.07   0.06   0.18    -0.01   0.00   0.02    -0.09  -0.09   0.03
    28   7     0.02  -0.08  -0.11    -0.01   0.00  -0.01    -0.05   0.07  -0.04
    29   6    -0.04  -0.06  -0.11    -0.01   0.00   0.00    -0.07  -0.01  -0.01
    30   8    -0.07  -0.15  -0.09    -0.01   0.01   0.00    -0.08  -0.07   0.05
    31   1    -0.07   0.09  -0.13     0.00   0.01  -0.01    -0.04   0.01  -0.03
    32   1     0.07   0.05   0.18    -0.02   0.01   0.02    -0.02   0.00   0.05
    33   8     0.04   0.03  -0.01    -0.02   0.02   0.00     0.01   0.15  -0.03
    34   8     0.02  -0.02  -0.02    -0.01   0.01   0.01    -0.05   0.06   0.07
    35  17    -0.03   0.00   0.02     0.01  -0.03   0.00     0.04  -0.22   0.01
    36   1     0.04  -0.03  -0.04    -0.01   0.01   0.01    -0.02   0.04   0.02
    37   1     0.25   0.05   0.00     0.95   0.05   0.03    -0.63   0.20  -0.04
    38   1    -0.36   0.02   0.00     0.27  -0.01   0.04    -0.15   0.13   0.00
    39   1     0.00  -0.05  -0.01    -0.01   0.01   0.02    -0.06   0.00   0.11
    40   1     0.18  -0.02   0.02     0.00   0.01   0.00     0.06   0.01   0.00
    41   1     0.05   0.06   0.11     0.02   0.01  -0.02     0.12   0.02  -0.04
    42   8    -0.01  -0.08   0.13    -0.01   0.02  -0.01     0.04   0.04  -0.04
    43   1    -0.05  -0.08   0.14     0.00   0.00   0.00     0.03   0.02  -0.03
    44   1     0.04  -0.05  -0.10    -0.02  -0.01   0.00    -0.12   0.02  -0.05
    45   1     0.01  -0.09  -0.13     0.00  -0.01  -0.02    -0.06   0.12   0.02
    46   1     0.02  -0.10  -0.09    -0.02  -0.01   0.00    -0.04   0.11  -0.09
                     22                     23                     24
                      A                      A                      A
 Frequencies --    186.8010               203.8779               205.8299
 Red. masses --      6.7544                 3.1563                 2.4219
 Frc consts  --      0.1389                 0.0773                 0.0605
 IR Inten    --      2.9527                 2.2900                 3.2826
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.08  -0.02     0.02  -0.03  -0.05     0.04  -0.04  -0.01
     2   6     0.01   0.04  -0.03     0.00   0.00   0.02     0.04  -0.02   0.03
     3   6     0.06  -0.01  -0.01     0.02   0.01   0.09     0.04   0.00   0.07
     4   1     0.11   0.00   0.00     0.06   0.02   0.21     0.09   0.02   0.23
     5   1     0.04  -0.06   0.01     0.02  -0.10   0.06     0.07  -0.14  -0.01
     6   1     0.06  -0.02  -0.01    -0.01   0.11   0.05    -0.04   0.13   0.00
     7   6    -0.06   0.03  -0.06     0.03   0.01   0.10     0.10   0.00   0.11
     8   1    -0.10   0.06  -0.09    -0.06  -0.02  -0.11     0.04  -0.05  -0.07
     9   1    -0.07   0.04  -0.06     0.28   0.01   0.15     0.34   0.00   0.16
    10   1    -0.09  -0.04  -0.05    -0.12   0.05   0.32    -0.02   0.06   0.30
    11   6     0.02   0.10  -0.02    -0.03   0.00  -0.07    -0.03  -0.02  -0.02
    12   8    -0.03   0.25  -0.09    -0.07   0.08  -0.05    -0.07   0.02   0.03
    13   7     0.02   0.06  -0.01     0.03  -0.01  -0.03     0.03   0.02   0.00
    14   1    -0.05   0.10  -0.09     0.06   0.00  -0.03     0.05   0.06  -0.04
    15   1     0.09   0.15   0.08     0.05   0.00  -0.02     0.02   0.05   0.04
    16  29     0.00  -0.06   0.02     0.00   0.00   0.05    -0.01   0.00   0.00
    17   1    -0.06   0.04  -0.03     0.09   0.02   0.00     0.00   0.00  -0.02
    18   1    -0.10  -0.01  -0.10    -0.08   0.01   0.27     0.10   0.00  -0.23
    19   1    -0.04  -0.06  -0.04    -0.01   0.14   0.07    -0.02  -0.13   0.00
    20   6    -0.05  -0.02  -0.06    -0.03   0.01   0.12     0.04   0.00  -0.06
    21   6    -0.01   0.05  -0.04     0.00  -0.01   0.02     0.04   0.02  -0.03
    22   1     0.11   0.07  -0.10    -0.27  -0.04   0.16     0.18   0.03  -0.09
    23   6     0.09   0.04  -0.09    -0.05   0.00   0.11     0.08   0.01  -0.07
    24   1     0.14   0.09  -0.12     0.01  -0.02  -0.05     0.06   0.03  -0.01
    25   8    -0.13  -0.11   0.10     0.09   0.00  -0.14    -0.09  -0.01   0.07
    26   6    -0.01   0.10   0.00    -0.03  -0.04  -0.06     0.04   0.02   0.01
    27   1    -0.03  -0.04  -0.04    -0.02  -0.12   0.08     0.06   0.14   0.02
    28   7    -0.02   0.05   0.01    -0.03   0.00  -0.03     0.03  -0.04   0.00
    29   6    -0.04   0.10   0.00     0.04   0.00  -0.07    -0.03   0.00   0.01
    30   8    -0.01   0.23  -0.07     0.07   0.08  -0.05    -0.05  -0.03  -0.03
    31   1    -0.16  -0.13   0.10     0.16   0.07  -0.14    -0.16  -0.05   0.07
    32   1     0.13  -0.05  -0.09     0.06   0.06   0.30     0.04  -0.03  -0.15
    33   8     0.01  -0.22   0.05     0.01  -0.06   0.01     0.00   0.01  -0.01
    34   8    -0.02   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.01  -0.15   0.06     0.00   0.00   0.00     0.00   0.01   0.00
    36   1     0.05  -0.01  -0.05     0.01   0.00  -0.01     0.00   0.00   0.00
    37   1     0.25  -0.38   0.01    -0.03  -0.16  -0.01     0.19   0.05   0.01
    38   1     0.05  -0.14  -0.09     0.20  -0.02  -0.07    -0.45   0.00   0.02
    39   1    -0.03  -0.07   0.07    -0.01  -0.01   0.00     0.00   0.00   0.00
    40   1     0.03   0.03  -0.02    -0.08   0.03  -0.01    -0.02   0.01   0.02
    41   1     0.03   0.09   0.00     0.03  -0.03  -0.06     0.07  -0.04  -0.03
    42   8     0.10  -0.09   0.06    -0.07  -0.02  -0.12    -0.11   0.01  -0.11
    43   1     0.11  -0.08   0.06    -0.13   0.03  -0.12    -0.20   0.05  -0.10
    44   1     0.00   0.10   0.02    -0.04  -0.04  -0.08     0.07   0.03   0.03
    45   1    -0.10   0.10   0.07    -0.05   0.02   0.00     0.02  -0.08  -0.06
    46   1     0.05   0.08  -0.04    -0.05   0.02  -0.07     0.04  -0.09   0.05
                     25                     26                     27
                      A                      A                      A
 Frequencies --    214.0101               233.1554               240.0888
 Red. masses --      1.2122                 1.2426                 1.1830
 Frc consts  --      0.0327                 0.0398                 0.0402
 IR Inten    --     80.8162                 2.0827                 0.3760
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.00     0.00   0.00   0.00     0.01  -0.01  -0.02
     2   6     0.01   0.00   0.00    -0.01   0.00   0.00     0.00  -0.02   0.00
     3   6     0.01   0.00   0.01    -0.01   0.00   0.00     0.01   0.01   0.07
     4   1     0.03   0.01   0.06    -0.01   0.00   0.00    -0.16  -0.05  -0.39
     5   1     0.02  -0.04  -0.02    -0.01   0.01   0.01    -0.14   0.40   0.37
     6   1    -0.02   0.04  -0.01     0.00   0.00   0.01     0.36  -0.32   0.26
     7   6     0.01   0.01   0.01    -0.02   0.00   0.00     0.03  -0.01  -0.03
     8   1    -0.01   0.00  -0.02    -0.02   0.01   0.00     0.10  -0.02   0.08
     9   1     0.04   0.01   0.02    -0.02   0.00   0.00    -0.08  -0.01  -0.05
    10   1    -0.02   0.01   0.04    -0.02   0.00   0.00     0.12   0.01  -0.14
    11   6    -0.01   0.02   0.00     0.00   0.00  -0.01    -0.01  -0.01  -0.02
    12   8    -0.03   0.04   0.00     0.00   0.00  -0.01    -0.02   0.00  -0.01
    13   7     0.01   0.01   0.00     0.00  -0.01   0.00     0.00   0.03  -0.01
    14   1     0.02   0.00   0.02     0.01  -0.02   0.01     0.00   0.06  -0.05
    15   1     0.00   0.00  -0.01     0.01  -0.02  -0.01     0.00   0.06   0.02
    16  29    -0.01   0.00   0.00     0.01   0.00   0.01    -0.01   0.01   0.02
    17   1     0.00  -0.01   0.00     0.04  -0.06   0.01     0.02   0.01  -0.01
    18   1     0.05   0.00  -0.09     0.18   0.00  -0.27     0.04  -0.01  -0.12
    19   1    -0.01  -0.05   0.00    -0.26  -0.25   0.21    -0.09  -0.11   0.06
    20   6     0.02   0.00  -0.02     0.00   0.01   0.07     0.00   0.00   0.01
    21   6     0.01   0.00  -0.01     0.01  -0.03   0.01     0.01   0.01  -0.01
    22   1     0.07   0.00  -0.04     0.28  -0.04  -0.07    -0.08   0.03   0.00
    23   6     0.01   0.00  -0.02    -0.05  -0.03  -0.03     0.02   0.01  -0.01
    24   1    -0.01  -0.01   0.02    -0.21  -0.05   0.29     0.07   0.01  -0.12
    25   8    -0.02   0.02   0.02     0.02   0.00  -0.02    -0.01   0.00   0.00
    26   6     0.01   0.00   0.00    -0.01  -0.01  -0.02     0.01   0.00  -0.01
    27   1     0.02   0.07   0.01     0.08   0.34   0.33     0.03   0.10   0.10
    28   7     0.01  -0.01   0.00     0.01   0.07  -0.01    -0.01  -0.03   0.00
    29   6    -0.01  -0.02   0.01     0.01  -0.01  -0.02     0.00   0.00  -0.01
    30   8    -0.03  -0.07   0.01     0.02   0.01  -0.01     0.00  -0.01  -0.01
    31   1    -0.04   0.00   0.02     0.02   0.02  -0.03    -0.02   0.00   0.00
    32   1    -0.02  -0.01  -0.08    -0.27   0.01  -0.32     0.09  -0.01   0.08
    33   8     0.01   0.01   0.01     0.00  -0.01   0.01     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17    -0.01   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    36   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.19  -0.05  -0.02     0.00  -0.02   0.00     0.01  -0.02   0.00
    38   1     0.94   0.03  -0.03    -0.08  -0.01   0.00     0.04   0.01  -0.01
    39   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.01   0.00    -0.01   0.00   0.00    -0.05  -0.04   0.00
    41   1     0.02   0.01   0.00    -0.01   0.00   0.00     0.03  -0.02  -0.03
    42   8    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.01   0.00  -0.02
    43   1    -0.03   0.00   0.00     0.00   0.00   0.00    -0.02   0.02  -0.03
    44   1     0.02   0.00   0.00    -0.06  -0.02  -0.04     0.03   0.00  -0.01
    45   1     0.01  -0.01   0.01     0.02   0.13   0.07    -0.02  -0.05  -0.03
    46   1     0.03   0.00  -0.01     0.01   0.13  -0.09    -0.02  -0.05   0.03
                     28                     29                     30
                      A                      A                      A
 Frequencies --    245.1820               252.1834               263.7378
 Red. masses --      1.1804                 1.1406                 2.3617
 Frc consts  --      0.0418                 0.0427                 0.0968
 IR Inten    --      1.4545                 0.3733                 7.7423
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.01    -0.02   0.01   0.01     0.00  -0.06   0.04
     2   6     0.01  -0.01   0.01    -0.01   0.00  -0.02     0.00  -0.08   0.03
     3   6     0.01   0.00   0.01     0.00  -0.03  -0.06    -0.09   0.00  -0.06
     4   1    -0.05  -0.02  -0.13    -0.03  -0.05  -0.25    -0.16  -0.01  -0.02
     5   1    -0.03   0.12   0.10    -0.04   0.10   0.03    -0.01   0.04  -0.15
     6   1     0.11  -0.11   0.08     0.07  -0.19   0.02    -0.17   0.03  -0.09
     7   6     0.04  -0.01   0.00     0.01   0.00  -0.02     0.14  -0.06   0.05
     8   1     0.06  -0.03   0.01    -0.17  -0.09  -0.51     0.21  -0.11   0.12
     9   1     0.04   0.00  -0.01     0.53   0.13   0.04     0.12  -0.08   0.05
    10   1     0.06   0.01  -0.01    -0.30  -0.02   0.40     0.19   0.05   0.01
    11   6    -0.01   0.00   0.01     0.00   0.01   0.02    -0.01  -0.01   0.02
    12   8    -0.02   0.01   0.01     0.01  -0.01   0.00    -0.02   0.03  -0.03
    13   7    -0.01   0.04   0.00    -0.01   0.00   0.01    -0.07   0.12   0.00
    14   1    -0.02   0.07  -0.04    -0.02   0.00   0.01    -0.13   0.27  -0.21
    15   1    -0.02   0.07   0.05    -0.01   0.00   0.02    -0.13   0.27   0.21
    16  29    -0.01   0.00  -0.01    -0.01   0.00   0.00     0.01  -0.01  -0.05
    17   1    -0.01  -0.02   0.02     0.00   0.00   0.00    -0.02  -0.03   0.01
    18   1    -0.05   0.03   0.34     0.01   0.00  -0.02     0.07  -0.02  -0.15
    19   1     0.25   0.32  -0.15    -0.01  -0.02   0.01    -0.02  -0.12   0.01
    20   6     0.04   0.02  -0.01     0.00   0.00   0.00     0.02  -0.02  -0.03
    21   6     0.00  -0.02   0.01     0.00   0.00   0.00    -0.01  -0.03   0.01
    22   1     0.36  -0.09   0.00    -0.02   0.00   0.00    -0.34   0.01   0.03
    23   6    -0.01  -0.02   0.03     0.00   0.00   0.00    -0.08  -0.03   0.00
    24   1    -0.16   0.00   0.39     0.01   0.00  -0.02    -0.01  -0.08  -0.22
    25   8     0.00   0.00  -0.01     0.01   0.00   0.00     0.04   0.01   0.03
    26   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00  -0.01   0.03
    27   1    -0.05  -0.24  -0.25     0.01   0.02   0.02     0.01   0.10   0.01
    28   7     0.02   0.03  -0.01     0.00   0.00   0.00     0.02   0.08   0.02
    29   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.03   0.01   0.03
    30   8    -0.01   0.01  -0.01     0.00   0.00   0.00     0.03   0.03   0.02
    31   1     0.01   0.01  -0.01     0.01   0.00   0.00     0.05   0.04   0.02
    32   1    -0.23   0.02  -0.27     0.01   0.00   0.01     0.04   0.01   0.20
    33   8     0.00  -0.02   0.01     0.00   0.00   0.00     0.00  -0.04   0.02
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01  -0.02
    37   1     0.02  -0.02   0.01     0.00   0.01   0.00     0.00  -0.08   0.01
    38   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.05  -0.01  -0.02
    39   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.02   0.01
    40   1     0.00  -0.02   0.01     0.01   0.02  -0.02     0.03  -0.07   0.03
    41   1     0.03  -0.01   0.00    -0.02   0.01   0.02     0.11  -0.06   0.00
    42   8    -0.02   0.00   0.00     0.02   0.02   0.05    -0.01   0.04   0.02
    43   1    -0.03   0.01   0.00     0.06   0.02   0.04    -0.02   0.10   0.00
    44   1    -0.03  -0.01   0.00     0.00   0.00   0.00    -0.06  -0.02   0.01
    45   1     0.03   0.06   0.04     0.00   0.00   0.00     0.04   0.15   0.13
    46   1     0.04   0.06  -0.05     0.00   0.00   0.01     0.05   0.16  -0.08
                     31                     32                     33
                      A                      A                      A
 Frequencies --    273.0856               280.9453               291.4244
 Red. masses --      2.3351                 7.1260                 1.0563
 Frc consts  --      0.1026                 0.3314                 0.0529
 IR Inten    --      2.3028                75.5025               138.9870
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.04   0.00    -0.04  -0.05   0.02     0.00   0.00   0.00
     2   6    -0.01  -0.05   0.01    -0.07  -0.04   0.02     0.00   0.00   0.00
     3   6    -0.07   0.00  -0.05    -0.16   0.05  -0.02     0.00   0.00   0.00
     4   1    -0.09   0.00   0.03    -0.34   0.01  -0.16    -0.01   0.00   0.00
     5   1     0.00  -0.02  -0.15    -0.15   0.28   0.03     0.00   0.00   0.00
     6   1    -0.16   0.07  -0.10    -0.07  -0.03   0.03     0.00   0.00   0.00
     7   6     0.07  -0.04   0.03    -0.08  -0.04   0.02     0.00   0.00   0.00
     8   1     0.11  -0.06   0.08    -0.13  -0.04  -0.09     0.00   0.00   0.00
     9   1     0.06  -0.06   0.04     0.02  -0.03   0.03     0.01   0.00   0.00
    10   1     0.10   0.03   0.01    -0.15  -0.07   0.11     0.00   0.00   0.01
    11   6     0.02  -0.01  -0.01    -0.05  -0.02   0.00     0.00   0.00   0.00
    12   8     0.03   0.00  -0.05    -0.07   0.02  -0.02     0.00   0.01  -0.01
    13   7    -0.05   0.06  -0.02     0.02  -0.02   0.09     0.00   0.00   0.00
    14   1    -0.09   0.14  -0.14    -0.01   0.03   0.02     0.00   0.00   0.00
    15   1    -0.08   0.14   0.10     0.04   0.03   0.15     0.00   0.01   0.01
    16  29    -0.01   0.00   0.01     0.26   0.01   0.01     0.01   0.00   0.00
    17   1     0.01   0.07   0.00    -0.07   0.04  -0.02     0.00   0.00   0.00
    18   1    -0.17   0.01   0.09    -0.32  -0.05   0.14    -0.01   0.00   0.00
    19   1    -0.17  -0.01   0.11    -0.06   0.02  -0.04     0.00   0.00   0.00
    20   6    -0.10   0.00   0.09    -0.14  -0.07   0.00     0.00   0.00   0.00
    21   6    -0.02   0.08  -0.01    -0.06   0.03  -0.02     0.00   0.00   0.00
    22   1     0.41   0.05  -0.07     0.03   0.03  -0.03     0.00   0.00   0.00
    23   6     0.12   0.07  -0.03    -0.07   0.04  -0.02     0.00   0.00   0.00
    24   1     0.05   0.15   0.19    -0.12   0.02   0.08     0.00   0.00   0.00
    25   8     0.04  -0.05  -0.05    -0.11   0.03   0.03     0.00   0.00   0.00
    26   6    -0.02   0.05  -0.02    -0.04   0.04  -0.03     0.00   0.00   0.00
    27   1    -0.03  -0.05   0.17    -0.11  -0.29  -0.05     0.00  -0.01   0.00
    28   7    -0.07  -0.12   0.00     0.02   0.02  -0.09     0.00   0.00   0.00
    29   6     0.00   0.01  -0.01    -0.06   0.01  -0.01     0.00   0.00   0.00
    30   8     0.02   0.00   0.05    -0.08  -0.04   0.01     0.00   0.00   0.00
    31   1     0.10  -0.09  -0.02    -0.17  -0.02   0.03    -0.01   0.00   0.00
    32   1     0.00  -0.02  -0.25    -0.14   0.06  -0.11     0.00   0.00   0.00
    33   8     0.00   0.01   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.01     0.02  -0.03  -0.03
    35  17     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
    36   1     0.00   0.00   0.00     0.08  -0.03  -0.11    -0.42   0.16   0.57
    37   1    -0.03  -0.02  -0.01    -0.03  -0.02   0.00     0.00  -0.01   0.00
    38   1     0.08   0.02  -0.02     0.06   0.02  -0.02     0.00   0.00  -0.01
    39   1     0.00   0.00   0.00    -0.06  -0.11   0.04     0.31   0.57  -0.24
    40   1     0.01  -0.04   0.00    -0.08  -0.04   0.02     0.00   0.00   0.00
    41   1     0.06  -0.04  -0.01    -0.04  -0.05   0.02     0.00   0.00   0.00
    42   8     0.05   0.04   0.02    -0.09  -0.03  -0.03     0.00   0.00   0.00
    43   1     0.08   0.07  -0.01    -0.14   0.01  -0.04     0.00   0.00   0.00
    44   1     0.09   0.06   0.01    -0.03   0.04  -0.02     0.00   0.00   0.00
    45   1    -0.10  -0.25  -0.19     0.05  -0.04  -0.16     0.00   0.00   0.00
    46   1    -0.11  -0.26   0.19    -0.01  -0.04  -0.02     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    306.5210               339.4141               363.3515
 Red. masses --      5.2208                 1.1780                 3.1960
 Frc consts  --      0.2890                 0.0800                 0.2486
 IR Inten    --      1.0934               103.8424                11.9759
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.06  -0.06     0.00   0.00   0.00     0.02   0.00  -0.01
     2   6    -0.04  -0.07  -0.02     0.00  -0.01   0.00     0.00  -0.01   0.00
     3   6    -0.14   0.04  -0.06    -0.02   0.01  -0.01    -0.02   0.02  -0.01
     4   1    -0.25   0.02   0.03    -0.05   0.00  -0.01    -0.07   0.01  -0.02
     5   1    -0.07   0.08  -0.16    -0.01   0.03  -0.01    -0.01   0.06  -0.02
     6   1    -0.20   0.14  -0.11    -0.02   0.01  -0.01    -0.02   0.03  -0.01
     7   6    -0.01  -0.06   0.04     0.00  -0.01   0.01    -0.01  -0.02   0.01
     8   1    -0.01  -0.05   0.07     0.00  -0.01   0.01    -0.03   0.00   0.00
     9   1     0.00  -0.12   0.07     0.01  -0.02   0.01    -0.01  -0.03   0.01
    10   1    -0.02  -0.01   0.07     0.00  -0.01   0.01    -0.03  -0.03   0.02
    11   6     0.08  -0.03  -0.07     0.00   0.01  -0.01     0.02   0.01  -0.01
    12   8     0.09  -0.03  -0.12     0.00   0.02  -0.01     0.02   0.01   0.01
    13   7    -0.01   0.01  -0.05     0.00   0.02   0.00     0.01   0.00  -0.02
    14   1     0.02   0.06  -0.11     0.03   0.01   0.02     0.04  -0.01   0.01
    15   1    -0.01   0.05   0.01    -0.01   0.01  -0.01     0.00  -0.02  -0.04
    16  29    -0.01   0.04   0.14     0.00   0.00   0.02    -0.05   0.01   0.02
    17   1     0.07  -0.05  -0.02     0.00  -0.01   0.00     0.08   0.09  -0.07
    18   1     0.27   0.05   0.02     0.03   0.01   0.00    -0.44  -0.11   0.14
    19   1     0.19   0.15  -0.09     0.01   0.01   0.00    -0.10  -0.12   0.04
    20   6     0.15   0.06  -0.06     0.01   0.01   0.00    -0.11  -0.14   0.04
    21   6     0.06  -0.07  -0.02     0.00  -0.01   0.00     0.05   0.07  -0.06
    22   1    -0.02  -0.12   0.07     0.00  -0.01   0.01    -0.13   0.10  -0.04
    23   6     0.02  -0.07   0.04     0.00  -0.01   0.01    -0.12   0.09  -0.03
    24   1     0.04  -0.06   0.03     0.01   0.00   0.00    -0.24  -0.06   0.04
    25   8    -0.15   0.06   0.00    -0.01   0.00   0.00     0.00   0.05   0.14
    26   6     0.01  -0.06  -0.05     0.00   0.00   0.00     0.12   0.01  -0.04
    27   1     0.07   0.12  -0.14     0.01   0.02  -0.01     0.02  -0.47   0.09
    28   7     0.01   0.01  -0.04     0.00   0.01   0.00     0.07   0.00   0.03
    29   6    -0.07  -0.04  -0.07     0.00   0.01  -0.01     0.12  -0.03  -0.02
    30   8    -0.08  -0.04  -0.12     0.00   0.02  -0.01     0.08  -0.07  -0.13
    31   1    -0.25   0.09  -0.05    -0.01   0.00   0.00    -0.20   0.05   0.08
    32   1     0.05  -0.02   0.10     0.01   0.00   0.01    -0.22   0.26  -0.10
    33   8     0.00   0.03   0.02     0.00  -0.03  -0.08     0.01   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.02  -0.20  -0.04    -0.06   0.69   0.11    -0.01   0.03   0.00
    38   1    -0.04   0.16  -0.18     0.09  -0.41   0.56    -0.01  -0.01   0.02
    39   1    -0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.06  -0.05  -0.03     0.00  -0.01   0.00     0.00  -0.02   0.00
    41   1     0.04  -0.06  -0.06     0.02   0.00   0.00     0.03   0.00   0.00
    42   8     0.16   0.07   0.01     0.01   0.00   0.00     0.03   0.00  -0.02
    43   1     0.27   0.12  -0.04     0.01   0.00   0.00     0.02   0.00  -0.01
    44   1    -0.03  -0.07  -0.06    -0.01   0.00   0.00     0.16   0.00  -0.09
    45   1     0.00   0.05   0.02     0.00   0.00  -0.01     0.04   0.02   0.05
    46   1    -0.03   0.06  -0.09    -0.03   0.00   0.02     0.09   0.02  -0.01
                     37                     38                     39
                      A                      A                      A
 Frequencies --    365.8967               410.1030               415.6591
 Red. masses --      3.0720                 2.9874                 2.9736
 Frc consts  --      0.2423                 0.2960                 0.3027
 IR Inten    --      7.7026                 0.1673                 9.2812
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.12   0.01   0.05    -0.02   0.06   0.02     0.02  -0.08  -0.01
     2   6     0.06  -0.05   0.06    -0.07   0.02   0.08     0.10  -0.02  -0.09
     3   6    -0.11   0.12  -0.05    -0.06  -0.09   0.00     0.09   0.12   0.00
     4   1    -0.43   0.06  -0.16     0.05  -0.08  -0.08    -0.05   0.10   0.10
     5   1    -0.02   0.46  -0.10    -0.03  -0.14  -0.04     0.06   0.18   0.06
     6   1    -0.10   0.09  -0.04    -0.15  -0.21   0.02     0.21   0.26  -0.02
     7   6    -0.12  -0.09   0.02     0.06   0.04  -0.03    -0.08  -0.05   0.03
     8   1    -0.26   0.03  -0.09     0.16  -0.12  -0.04    -0.22   0.16   0.04
     9   1    -0.09  -0.10   0.03     0.09   0.16  -0.07    -0.12  -0.20   0.09
    10   1    -0.23  -0.28   0.12     0.13   0.11  -0.09    -0.17  -0.16   0.11
    11   6     0.11   0.04   0.02     0.04   0.06   0.00    -0.06  -0.08   0.01
    12   8     0.07   0.07   0.13     0.04   0.02   0.06    -0.06  -0.03  -0.07
    13   7     0.07   0.00  -0.02    -0.06  -0.02  -0.05     0.06   0.02   0.07
    14   1     0.09  -0.01   0.00    -0.08  -0.08   0.01     0.08   0.10  -0.03
    15   1     0.05  -0.01  -0.03    -0.05  -0.07  -0.12     0.05   0.09   0.17
    16  29    -0.03  -0.01  -0.03     0.03   0.00   0.00     0.00   0.00  -0.03
    17   1    -0.02  -0.01   0.02    -0.08   0.00  -0.10    -0.08   0.00  -0.07
    18   1     0.05   0.02  -0.03     0.05   0.10   0.10     0.02   0.08   0.07
    19   1     0.01   0.01   0.00    -0.22   0.24  -0.02    -0.18   0.18  -0.01
    20   6     0.01   0.02   0.00    -0.09   0.11   0.00    -0.08   0.09   0.00
    21   6    -0.01   0.00   0.02    -0.09  -0.02  -0.10    -0.08  -0.01  -0.07
    22   1     0.03   0.00   0.00     0.15  -0.19   0.08     0.12  -0.14   0.06
    23   6     0.02  -0.01   0.00     0.09  -0.04   0.03     0.07  -0.03   0.02
    24   1     0.04   0.02  -0.02     0.19   0.18   0.07     0.16   0.15   0.04
    25   8     0.02  -0.01  -0.02    -0.01   0.05   0.10     0.01   0.04   0.07
    26   6    -0.02   0.00   0.02    -0.02  -0.08  -0.02    -0.01  -0.07  -0.01
    27   1    -0.01   0.07  -0.01    -0.07   0.17   0.06    -0.06   0.13   0.04
    28   7    -0.01   0.00   0.01    -0.07   0.01   0.07    -0.05   0.01   0.06
    29   6    -0.01   0.00   0.01     0.06  -0.07   0.01     0.05  -0.06   0.01
    30   8     0.00   0.01   0.03     0.06  -0.03  -0.08     0.05  -0.02  -0.05
    31   1     0.07  -0.01  -0.01    -0.13   0.20   0.00    -0.06   0.16   0.00
    32   1     0.04  -0.05   0.01     0.17  -0.14   0.10     0.14  -0.12   0.07
    33   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.01  -0.01
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00  -0.07  -0.01     0.01   0.00   0.00     0.00   0.01   0.00
    38   1    -0.02   0.04  -0.05     0.02   0.00   0.00     0.00   0.01   0.00
    39   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.08  -0.07   0.08    -0.06   0.00   0.08     0.09   0.00  -0.10
    41   1     0.15   0.02   0.09    -0.02   0.07   0.08     0.02  -0.10  -0.09
    42   8     0.00  -0.05  -0.14    -0.01  -0.04  -0.08    -0.01   0.05   0.10
    43   1    -0.20  -0.08  -0.07    -0.10  -0.16   0.00     0.08   0.20   0.00
    44   1    -0.02   0.00   0.02    -0.01  -0.10  -0.11     0.00  -0.08  -0.08
    45   1    -0.02   0.01   0.03    -0.07   0.08   0.16    -0.04   0.06   0.14
    46   1     0.01   0.01  -0.01    -0.11   0.09  -0.02    -0.05   0.08  -0.03
                     40                     41                     42
                      A                      A                      A
 Frequencies --    462.2530               466.0362               482.9930
 Red. masses --      2.4487                 2.5270                 1.0367
 Frc consts  --      0.3083                 0.3234                 0.1425
 IR Inten    --     21.1230                24.5598               169.2379
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.05  -0.03     0.02  -0.13   0.07     0.00   0.00   0.00
     2   6    -0.02  -0.04  -0.05     0.02   0.09   0.14     0.00   0.00   0.00
     3   6    -0.02   0.00   0.01     0.02  -0.02  -0.01     0.00   0.00   0.00
     4   1    -0.05  -0.01   0.04     0.13  -0.01  -0.10     0.00   0.00   0.00
     5   1    -0.04   0.00   0.03     0.07  -0.06  -0.09     0.00   0.00   0.00
     6   1     0.03   0.05   0.00    -0.12  -0.16   0.00     0.00   0.00   0.00
     7   6     0.02  -0.04   0.02    -0.05   0.10  -0.06     0.00   0.00   0.00
     8   1     0.05  -0.04   0.07    -0.08   0.07  -0.18     0.00   0.00   0.00
     9   1     0.06  -0.11   0.06    -0.12   0.32  -0.17     0.00   0.00   0.00
    10   1     0.03   0.07   0.05    -0.03  -0.13  -0.15     0.00   0.00   0.00
    11   6    -0.03   0.05  -0.01     0.07  -0.14   0.02     0.00   0.00   0.00
    12   8    -0.01  -0.01   0.03     0.02   0.02  -0.08     0.00   0.00   0.00
    13   7     0.02   0.01  -0.03    -0.03  -0.01   0.08     0.00   0.00   0.00
    14   1     0.08  -0.07   0.10    -0.09   0.16  -0.16     0.00   0.00   0.00
    15   1     0.04  -0.08  -0.15    -0.07   0.16   0.31     0.00   0.00   0.00
    16  29     0.01   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    17   1    -0.06   0.09   0.14    -0.01   0.04   0.06     0.00   0.00   0.00
    18   1    -0.12  -0.01  -0.12    -0.05  -0.01  -0.05     0.00   0.00   0.00
    19   1     0.13  -0.15   0.00     0.07  -0.07   0.00     0.00   0.00   0.00
    20   6    -0.02  -0.02  -0.01     0.00  -0.02   0.00     0.00   0.00   0.00
    21   6    -0.04   0.08   0.15    -0.01   0.04   0.06     0.00   0.00   0.00
    22   1     0.11   0.33  -0.16     0.04   0.15  -0.07     0.00   0.00   0.00
    23   6     0.03   0.10  -0.06     0.01   0.05  -0.02     0.00   0.00   0.00
    24   1     0.07   0.09  -0.16     0.02   0.03  -0.07     0.00   0.00   0.00
    25   8     0.00   0.00  -0.07    -0.01   0.00  -0.03     0.00   0.00   0.00
    26   6    -0.01  -0.13   0.07     0.00  -0.05   0.02     0.00   0.00   0.00
    27   1    -0.07  -0.05  -0.10    -0.02  -0.04  -0.04     0.00   0.00   0.00
    28   7     0.04  -0.01   0.06     0.01   0.00   0.03     0.00   0.00   0.00
    29   6    -0.06  -0.14   0.01    -0.02  -0.06   0.00     0.00   0.00   0.00
    30   8    -0.02   0.03  -0.07    -0.01   0.01  -0.03     0.00   0.00   0.00
    31   1     0.16   0.34  -0.17     0.05   0.15  -0.07     0.00   0.00   0.00
    32   1     0.04  -0.13  -0.17     0.00  -0.04  -0.08     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01  -0.03
    35  17     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    36   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.03
    37   1     0.03   0.01   0.00    -0.02   0.05   0.00     0.00   0.00   0.00
    38   1    -0.02   0.00   0.01     0.01  -0.02   0.04     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.02   0.00   0.02     0.77  -0.14   0.62
    40   1    -0.03  -0.04  -0.05     0.04   0.11   0.13     0.00   0.00   0.00
    41   1     0.03   0.06   0.02    -0.07  -0.16  -0.08     0.00   0.00   0.00
    42   8     0.00   0.00   0.03     0.01   0.00  -0.07     0.00   0.00   0.00
    43   1     0.08  -0.13   0.07    -0.16   0.33  -0.19     0.00   0.00   0.00
    44   1     0.07  -0.14  -0.08     0.03  -0.06  -0.04     0.00   0.00   0.00
    45   1     0.07   0.15   0.30     0.02   0.06   0.11     0.00   0.00   0.00
    46   1     0.11   0.17  -0.17     0.02   0.06  -0.05     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --    527.0013               549.1623               557.7812
 Red. masses --      3.5628                 4.1634                 2.9190
 Frc consts  --      0.5830                 0.7398                 0.5351
 IR Inten    --     13.9404                 3.6318                22.1703
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.03   0.03     0.00   0.06   0.00    -0.06   0.04   0.07
     2   6     0.08   0.00  -0.02    -0.06  -0.01   0.00     0.02  -0.02  -0.05
     3   6     0.11   0.06  -0.03    -0.08  -0.05   0.02     0.05   0.03   0.00
     4   1     0.07   0.06   0.00    -0.07  -0.05   0.01     0.03   0.02   0.04
     5   1     0.09   0.08   0.00    -0.08  -0.05   0.01     0.00   0.03   0.07
     6   1     0.15   0.10  -0.03    -0.10  -0.07   0.03     0.14   0.08   0.00
     7   6    -0.01  -0.03   0.00     0.01   0.01   0.00     0.01  -0.03   0.02
     8   1    -0.09   0.09  -0.01     0.08  -0.07   0.03    -0.01   0.01   0.04
     9   1    -0.03  -0.08   0.02     0.04   0.02   0.00     0.03  -0.12   0.06
    10   1    -0.06  -0.13   0.04     0.04   0.11  -0.01    -0.01   0.01   0.06
    11   6     0.00   0.01   0.05    -0.01   0.03  -0.05     0.00   0.09  -0.05
    12   8    -0.01   0.02   0.07     0.03  -0.05  -0.08     0.07  -0.03  -0.07
    13   7    -0.17  -0.07  -0.17     0.17   0.05   0.21    -0.06  -0.02   0.15
    14   1    -0.35  -0.04  -0.28     0.25   0.05   0.23    -0.18   0.06   0.00
    15   1    -0.27  -0.01  -0.07     0.30   0.06   0.18     0.01   0.10   0.29
    16  29     0.04   0.00   0.00     0.00  -0.01  -0.04    -0.01   0.00   0.00
    17   1     0.12   0.01   0.02     0.06  -0.01  -0.01     0.09   0.04   0.04
    18   1     0.07  -0.05  -0.01     0.06  -0.03   0.02     0.05  -0.03  -0.03
    19   1     0.16  -0.09   0.03     0.07  -0.04   0.03     0.17  -0.07   0.00
    20   6     0.11  -0.05   0.03     0.07  -0.03   0.02     0.07  -0.03   0.01
    21   6     0.08   0.01   0.02     0.05   0.00  -0.01     0.03   0.02   0.05
    22   1    -0.04   0.09  -0.02    -0.05   0.00   0.01     0.01   0.13  -0.05
    23   6    -0.01   0.03  -0.01    -0.01   0.00   0.01     0.01   0.04  -0.01
    24   1    -0.08  -0.09   0.00    -0.06  -0.07   0.02    -0.02  -0.03  -0.03
    25   8    -0.03   0.00  -0.03    -0.01  -0.02  -0.06    -0.01   0.03   0.09
    26   6    -0.01   0.03  -0.02     0.01   0.07   0.02    -0.06  -0.03  -0.07
    27   1     0.09  -0.07  -0.01     0.08  -0.04   0.03     0.02  -0.03  -0.06
    28   7    -0.17   0.05   0.17    -0.16   0.02   0.25    -0.10   0.03  -0.12
    29   6     0.00  -0.01  -0.05     0.01   0.05  -0.06     0.01  -0.08   0.04
    30   8    -0.01  -0.02  -0.07    -0.04  -0.05  -0.11     0.06   0.03   0.06
    31   1    -0.07  -0.04  -0.03    -0.03  -0.29   0.04    -0.07   0.38  -0.07
    32   1    -0.06   0.11  -0.04    -0.04   0.11   0.01    -0.02   0.02  -0.06
    33   8     0.00   0.00   0.00     0.00   0.02  -0.01     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01   0.00   0.00     0.00  -0.01  -0.02    -0.02   0.00   0.00
    38   1     0.04   0.00   0.00     0.00   0.04  -0.03     0.01   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.12   0.00  -0.01    -0.08  -0.01   0.00     0.08  -0.03  -0.04
    41   1    -0.01  -0.03   0.06     0.01   0.06   0.02    -0.08   0.07   0.21
    42   8    -0.03   0.00   0.03     0.01  -0.01  -0.04     0.00  -0.04  -0.10
    43   1    -0.08   0.04   0.02     0.06  -0.19   0.04    -0.03  -0.41   0.09
    44   1    -0.02   0.02  -0.06     0.01   0.07   0.07    -0.07  -0.05  -0.21
    45   1    -0.25  -0.01   0.06    -0.30   0.04   0.24    -0.04  -0.09  -0.27
    46   1    -0.36   0.00   0.27    -0.21   0.04   0.24    -0.22  -0.08   0.04
                     46                     47                     48
                      A                      A                      A
 Frequencies --    568.4548               603.1953               609.0402
 Red. masses --      2.9473                 2.3002                 2.3491
 Frc consts  --      0.5611                 0.4931                 0.5134
 IR Inten    --     72.1319                 1.4401               122.3693
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.02  -0.08     0.03   0.04   0.04     0.03   0.04   0.03
     2   6    -0.05   0.01   0.04     0.07   0.01   0.12     0.07   0.01   0.13
     3   6    -0.08  -0.05   0.01     0.02   0.02  -0.01     0.02   0.02  -0.01
     4   1    -0.06  -0.04  -0.03    -0.03   0.01  -0.08    -0.03   0.00  -0.08
     5   1    -0.03  -0.04  -0.06     0.13   0.11  -0.12     0.13   0.11  -0.13
     6   1    -0.18  -0.10   0.01    -0.11  -0.05  -0.02    -0.13  -0.06  -0.02
     7   6    -0.01   0.04  -0.01     0.00  -0.02   0.01     0.00  -0.02   0.01
     8   1     0.04  -0.04  -0.03    -0.04  -0.01  -0.06    -0.04  -0.01  -0.06
     9   1    -0.01   0.13  -0.05    -0.05   0.09  -0.05    -0.05   0.11  -0.06
    10   1     0.03   0.04  -0.06     0.00  -0.19  -0.03     0.00  -0.19  -0.04
    11   6    -0.02  -0.07   0.04    -0.05   0.01  -0.01    -0.06   0.01  -0.02
    12   8    -0.07   0.02   0.05    -0.01  -0.05  -0.12    -0.02  -0.05  -0.11
    13   7     0.14   0.04  -0.08    -0.02   0.07  -0.03     0.00   0.05  -0.04
    14   1     0.27  -0.04   0.06     0.14  -0.11   0.25     0.10  -0.09   0.18
    15   1     0.15  -0.06  -0.20    -0.14  -0.18  -0.31    -0.09  -0.14  -0.26
    16  29     0.00  -0.01  -0.02     0.01   0.00   0.00     0.00  -0.01   0.01
    17   1     0.11   0.04   0.03     0.07   0.01  -0.12    -0.07  -0.01   0.13
    18   1     0.07  -0.04  -0.02    -0.03  -0.01   0.07     0.04   0.01  -0.08
    19   1     0.18  -0.08   0.01    -0.11   0.04   0.02     0.14  -0.05  -0.02
    20   6     0.09  -0.04   0.01     0.02  -0.02   0.01    -0.02   0.01  -0.01
    21   6     0.05   0.02   0.04     0.07   0.00  -0.12    -0.08   0.00   0.13
    22   1     0.00   0.12  -0.04    -0.04  -0.10   0.05     0.05   0.12  -0.06
    23   6     0.00   0.03  -0.01     0.00   0.02  -0.01     0.00  -0.02   0.01
    24   1    -0.04  -0.05  -0.02    -0.04   0.00   0.06     0.04   0.00  -0.06
    25   8    -0.01   0.03   0.09    -0.05  -0.01  -0.01     0.05   0.02   0.02
    26   6    -0.06  -0.01  -0.08     0.03  -0.03  -0.04    -0.04   0.03   0.03
    27   1     0.04  -0.04  -0.05     0.13  -0.10   0.12    -0.14   0.10  -0.14
    28   7    -0.14   0.03  -0.07    -0.01  -0.07   0.03     0.00   0.05  -0.05
    29   6     0.02  -0.07   0.03    -0.05  -0.02   0.01     0.06   0.02  -0.01
    30   8     0.06   0.02   0.05    -0.01   0.05   0.11     0.03  -0.04  -0.11
    31   1    -0.06   0.34  -0.06     0.04   0.28  -0.11    -0.09  -0.37   0.14
    32   1    -0.03   0.04  -0.06    -0.02   0.18   0.04     0.02  -0.20  -0.05
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00  -0.03   0.00     0.02   0.00   0.00     0.00  -0.03   0.00
    38   1    -0.01   0.01  -0.02    -0.03   0.00   0.00     0.00   0.02  -0.02
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.12   0.03   0.03     0.08   0.00   0.13     0.06   0.00   0.13
    41   1     0.10  -0.04  -0.21     0.08   0.04   0.05     0.08   0.04   0.04
    42   8     0.00   0.03   0.09    -0.05   0.00   0.01    -0.04   0.01   0.02
    43   1     0.04   0.36  -0.07     0.04  -0.24   0.11     0.08  -0.28   0.13
    44   1    -0.08  -0.03  -0.21     0.08  -0.03  -0.04    -0.09   0.03   0.04
    45   1    -0.14  -0.07  -0.21    -0.15   0.14   0.29     0.09  -0.12  -0.26
    46   1    -0.27  -0.07   0.07     0.12   0.12  -0.22    -0.08  -0.11   0.15
                     49                     50                     51
                      A                      A                      A
 Frequencies --    630.2974               646.2858               683.7975
 Red. masses --      1.4678                 1.3763                 1.8580
 Frc consts  --      0.3436                 0.3387                 0.5119
 IR Inten    --     22.0792                26.0202                38.4177
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.01   0.01    -0.02   0.04   0.02    -0.01  -0.10  -0.01
     2   6    -0.01  -0.01  -0.05     0.00  -0.01  -0.02    -0.02   0.00  -0.03
     3   6     0.02   0.01   0.00     0.01   0.01   0.00     0.01   0.00   0.00
     4   1     0.03   0.01   0.03     0.00   0.01   0.01     0.04   0.01   0.02
     5   1    -0.03  -0.02   0.05    -0.01   0.00   0.02    -0.04  -0.04   0.04
     6   1     0.09   0.05   0.00     0.04   0.03   0.00     0.06   0.02   0.00
     7   6     0.00  -0.01   0.00     0.00  -0.02   0.00    -0.01   0.03  -0.01
     8   1     0.01   0.00   0.03     0.01  -0.01   0.02    -0.02   0.04  -0.01
     9   1     0.03  -0.07   0.03     0.03  -0.05   0.02    -0.01   0.01   0.00
    10   1    -0.01   0.05   0.03     0.00   0.02   0.03    -0.02   0.02   0.00
    11   6     0.03  -0.02   0.01     0.01   0.00   0.01     0.04  -0.07   0.00
    12   8     0.03   0.01   0.00     0.03  -0.01  -0.03    -0.02   0.05   0.05
    13   7    -0.06   0.07   0.04    -0.04   0.06   0.02    -0.05   0.05   0.03
    14   1     0.17  -0.07   0.29     0.13  -0.08   0.27     0.21   0.00   0.18
    15   1    -0.18  -0.16  -0.22    -0.11  -0.14  -0.22    -0.20  -0.11  -0.12
    16  29     0.01   0.00   0.00     0.00  -0.01   0.00     0.01   0.00   0.00
    17   1     0.03   0.02   0.03    -0.03  -0.03   0.00    -0.01  -0.02   0.03
    18   1     0.03  -0.01  -0.02    -0.01   0.01   0.01     0.04   0.00  -0.02
    19   1     0.08  -0.03   0.00    -0.04   0.02   0.00     0.05  -0.01   0.00
    20   6     0.02  -0.01   0.01    -0.01   0.01   0.00     0.01   0.00   0.00
    21   6    -0.01   0.00   0.04     0.00  -0.01  -0.01    -0.01  -0.01   0.03
    22   1     0.02   0.07  -0.02    -0.02  -0.06   0.02    -0.01  -0.01   0.00
    23   6     0.00   0.01   0.00     0.00  -0.02   0.00    -0.01  -0.03   0.01
    24   1     0.01   0.00  -0.02    -0.01  -0.02   0.02    -0.01  -0.04   0.00
    25   8     0.01   0.04   0.02     0.00  -0.05  -0.01     0.02  -0.06   0.04
    26   6    -0.03  -0.01  -0.02     0.02   0.04   0.02    -0.02   0.09   0.01
    27   1    -0.02   0.01  -0.04     0.00   0.01   0.01    -0.04   0.04  -0.04
    28   7    -0.06  -0.07  -0.03     0.03   0.07   0.03    -0.04  -0.04  -0.02
    29   6     0.03   0.02  -0.01    -0.01   0.00   0.01     0.03   0.06   0.00
    30   8     0.03   0.00   0.01    -0.03  -0.01  -0.04    -0.02  -0.05  -0.05
    31   1    -0.17  -0.40   0.15     0.21   0.46  -0.15     0.21   0.47  -0.12
    32   1     0.00  -0.03  -0.03     0.00   0.01   0.02    -0.01  -0.02   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.02   0.00   0.00     0.00  -0.03   0.00     0.01   0.00   0.00
    38   1    -0.02   0.00   0.00     0.00   0.02  -0.02    -0.01   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.03  -0.02  -0.04     0.03  -0.02  -0.01    -0.01   0.02  -0.04
    41   1    -0.03   0.00  -0.02    -0.01   0.03   0.00    -0.02  -0.11  -0.09
    42   8     0.02  -0.04  -0.02     0.01  -0.05  -0.01     0.02   0.07  -0.04
    43   1    -0.20   0.41  -0.18    -0.23   0.45  -0.18     0.27  -0.50   0.16
    44   1    -0.03  -0.01   0.02     0.01   0.04   0.00    -0.03   0.10   0.09
    45   1    -0.19   0.14   0.23     0.14  -0.14  -0.24    -0.18   0.06   0.09
    46   1     0.16   0.10  -0.29    -0.13  -0.11   0.28     0.17   0.01  -0.14
                     52                     53                     54
                      A                      A                      A
 Frequencies --    699.3915               772.9810               778.8867
 Red. masses --      1.8822                 3.5816                 3.6506
 Frc consts  --      0.5424                 1.2608                 1.3048
 IR Inten    --    352.7843                39.5303               188.6321
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.08   0.00    -0.03   0.00  -0.03     0.04   0.00   0.04
     2   6     0.02   0.00   0.04     0.03   0.01   0.07    -0.03  -0.01  -0.09
     3   6     0.00   0.00   0.00     0.03   0.02   0.00    -0.04  -0.02   0.00
     4   1    -0.03  -0.01  -0.03     0.02   0.01  -0.05    -0.02  -0.02   0.07
     5   1     0.04   0.04  -0.05     0.11   0.06  -0.09    -0.14  -0.08   0.12
     6   1    -0.06  -0.02   0.00    -0.08  -0.03  -0.01     0.10   0.04   0.02
     7   6     0.01  -0.02   0.01     0.01  -0.03   0.02    -0.02   0.04  -0.02
     8   1     0.01  -0.03   0.00    -0.01  -0.04  -0.04     0.02   0.05   0.05
     9   1     0.00   0.01  -0.01    -0.04   0.07  -0.03     0.05  -0.09   0.05
    10   1     0.02  -0.04  -0.01     0.02  -0.14  -0.03    -0.03   0.19   0.04
    11   6    -0.04   0.07  -0.01    -0.05   0.05  -0.14     0.07  -0.06   0.20
    12   8     0.01  -0.05  -0.03    -0.10  -0.03   0.08     0.14   0.04  -0.13
    13   7     0.04  -0.07  -0.04    -0.04   0.00   0.05     0.05  -0.01  -0.08
    14   1    -0.23   0.03  -0.26     0.00   0.01   0.05    -0.03  -0.01  -0.11
    15   1     0.20   0.15   0.19    -0.02   0.00   0.05     0.04   0.02  -0.04
    16  29     0.00   0.01   0.01     0.01   0.00   0.00     0.00   0.00   0.02
    17   1     0.00  -0.01   0.04    -0.02  -0.03  -0.08    -0.02  -0.02  -0.05
    18   1     0.04   0.00  -0.03     0.02  -0.02   0.08     0.02  -0.01   0.05
    19   1     0.07  -0.02   0.00    -0.11   0.03   0.01    -0.07   0.02   0.01
    20   6     0.00   0.00   0.00     0.04  -0.02   0.00     0.03  -0.01   0.00
    21   6    -0.02   0.00   0.04     0.04   0.00  -0.09     0.03   0.00  -0.06
    22   1     0.00   0.01  -0.01    -0.04  -0.10   0.04    -0.03  -0.07   0.03
    23   6    -0.01  -0.02   0.01     0.01   0.04  -0.02     0.01   0.03  -0.01
    24   1    -0.01  -0.04  -0.01    -0.03   0.04   0.06    -0.02   0.03   0.04
    25   8     0.02  -0.05   0.04     0.14   0.02   0.04     0.11   0.01   0.03
    26   6    -0.02   0.09   0.01    -0.04  -0.01   0.04    -0.03   0.00   0.03
    27   1    -0.05   0.04  -0.05     0.15  -0.07   0.13     0.10  -0.05   0.09
    28   7    -0.04  -0.08  -0.04    -0.05   0.00  -0.07    -0.03  -0.01  -0.06
    29   6     0.04   0.08  -0.01    -0.07  -0.08   0.19    -0.05  -0.05   0.14
    30   8    -0.01  -0.06  -0.04    -0.13   0.04  -0.12    -0.10   0.02  -0.09
    31   1     0.17   0.40  -0.10     0.49  -0.25   0.27     0.36  -0.16   0.19
    32   1    -0.01  -0.04   0.00     0.00   0.20   0.05     0.00   0.14   0.03
    33   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.03   0.00     0.01   0.00   0.00     0.00   0.01   0.00
    38   1     0.00  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00  -0.01   0.04    -0.02   0.02   0.06     0.03  -0.03  -0.07
    41   1     0.01   0.09   0.09    -0.03   0.02   0.06     0.04  -0.02  -0.08
    42   8    -0.01  -0.05   0.04     0.10  -0.01  -0.03    -0.15   0.01   0.04
    43   1    -0.16   0.34  -0.11     0.34   0.21  -0.19    -0.49  -0.27   0.26
    44   1    -0.03   0.10   0.11    -0.04  -0.02  -0.09    -0.03  -0.01  -0.05
    45   1    -0.24   0.14   0.21    -0.03   0.00  -0.06    -0.04   0.02  -0.02
    46   1     0.27   0.07  -0.28     0.01  -0.01  -0.07     0.03   0.00  -0.08
                     55                     56                     57
                      A                      A                      A
 Frequencies --    851.1540               851.9457               926.1073
 Red. masses --      3.0887                 3.0844                 2.4852
 Frc consts  --      1.3184                 1.3190                 1.2558
 IR Inten    --      6.2458                 9.2373                 1.5972
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08  -0.15   0.05    -0.06   0.12  -0.04    -0.05  -0.12  -0.07
     2   6     0.05  -0.06  -0.05    -0.04   0.04   0.04    -0.06   0.03   0.03
     3   6    -0.06  -0.06   0.02     0.05   0.04  -0.01     0.05   0.06  -0.02
     4   1    -0.12  -0.06   0.11     0.09   0.05  -0.09     0.19   0.08  -0.09
     5   1    -0.13  -0.06   0.10     0.10   0.05  -0.08     0.05  -0.03  -0.04
     6   1     0.05   0.03   0.02    -0.04  -0.03  -0.01     0.01  -0.03  -0.01
     7   6    -0.01   0.17  -0.02     0.01  -0.13   0.02     0.00  -0.07   0.04
     8   1    -0.12   0.33  -0.03     0.09  -0.25   0.02     0.05  -0.24  -0.08
     9   1    -0.08   0.12  -0.01     0.06  -0.09   0.01    -0.04   0.17  -0.07
    10   1    -0.06   0.06   0.01     0.05  -0.04  -0.01     0.07  -0.17  -0.09
    11   6    -0.06   0.17  -0.06     0.05  -0.13   0.05    -0.01   0.11   0.00
    12   8     0.02  -0.05   0.01    -0.01   0.04   0.00     0.07   0.00   0.01
    13   7     0.01   0.02  -0.02    -0.01  -0.02   0.01     0.01   0.01   0.00
    14   1     0.13   0.07  -0.05    -0.11  -0.05   0.03     0.26   0.09  -0.02
    15   1    -0.29  -0.05  -0.01     0.22   0.04   0.01     0.00   0.03   0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02  -0.01   0.06     0.03  -0.01   0.08    -0.21  -0.20   0.04
    18   1    -0.10   0.04  -0.09    -0.12   0.06  -0.11     0.22  -0.08   0.10
    19   1     0.04  -0.02  -0.01     0.06  -0.03  -0.01     0.00   0.04   0.00
    20   6    -0.05   0.04  -0.01    -0.07   0.05  -0.01     0.06  -0.06   0.02
    21   6     0.03   0.05   0.04     0.04   0.06   0.06    -0.06  -0.04  -0.03
    22   1    -0.05  -0.10   0.00    -0.07  -0.13   0.01    -0.02  -0.17   0.07
    23   6     0.00  -0.13   0.01     0.01  -0.17   0.01    -0.01   0.08  -0.04
    24   1    -0.06  -0.26   0.01    -0.08  -0.33   0.01     0.02   0.24   0.09
    25   8     0.00   0.03  -0.02     0.00   0.04  -0.02    -0.03   0.02  -0.04
    26   6     0.05   0.12  -0.04     0.07   0.16  -0.04    -0.06   0.12   0.08
    27   1    -0.10   0.04  -0.08    -0.13   0.05  -0.10     0.04   0.04   0.05
    28   7     0.01  -0.02   0.01     0.01  -0.02   0.02     0.02  -0.01   0.00
    29   6    -0.04  -0.13   0.04    -0.05  -0.17   0.05     0.00  -0.12  -0.01
    30   8     0.01   0.04   0.00     0.02   0.05   0.00     0.07   0.00  -0.01
    31   1    -0.03  -0.06   0.01    -0.05  -0.07   0.01    -0.21   0.01  -0.09
    32   1    -0.04  -0.05  -0.01    -0.05  -0.06  -0.01     0.05   0.19   0.10
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01   0.00   0.00     0.00   0.01   0.00     0.01   0.00   0.00
    38   1    -0.01   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.03   0.01  -0.07    -0.03   0.00   0.06    -0.21   0.17  -0.05
    41   1     0.25  -0.10   0.32    -0.20   0.08  -0.24    -0.03  -0.11  -0.05
    42   8     0.00  -0.04   0.03     0.00   0.03  -0.02    -0.03  -0.02   0.03
    43   1    -0.04   0.07  -0.01     0.03  -0.05   0.01    -0.20  -0.02   0.08
    44   1     0.20   0.10  -0.24     0.26   0.14  -0.30    -0.05   0.11   0.06
    45   1    -0.22   0.02   0.01    -0.29   0.03   0.02     0.00  -0.03  -0.04
    46   1     0.11  -0.05   0.03     0.15  -0.05   0.03     0.27  -0.07   0.03
                     58                     59                     60
                      A                      A                      A
 Frequencies --    928.0488               972.9985               974.2690
 Red. masses --      2.4800                 1.1821                 1.1735
 Frc consts  --      1.2584                 0.6594                 0.6563
 IR Inten    --      7.4112                 1.5759                 1.7786
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.12   0.07     0.02   0.02   0.03     0.00   0.00   0.00
     2   6     0.07  -0.03  -0.03    -0.02  -0.02   0.00     0.00   0.00   0.00
     3   6    -0.05  -0.07   0.03     0.02  -0.05  -0.06     0.00   0.00   0.00
     4   1    -0.21  -0.09   0.09    -0.26  -0.08   0.26    -0.02  -0.01   0.02
     5   1    -0.04   0.04   0.04    -0.11   0.10   0.15    -0.01   0.01   0.01
     6   1    -0.02   0.02   0.01     0.34   0.33  -0.10     0.02   0.02  -0.01
     7   6     0.00   0.08  -0.04    -0.05   0.00   0.06     0.00   0.00   0.00
     8   1    -0.05   0.26   0.08     0.12  -0.37  -0.12     0.01  -0.02  -0.01
     9   1     0.04  -0.18   0.08     0.02   0.43  -0.11     0.00   0.03  -0.01
    10   1    -0.08   0.18   0.10     0.12   0.01  -0.16     0.01   0.00  -0.01
    11   6     0.01  -0.12   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    12   8    -0.07   0.00  -0.01    -0.02   0.00   0.00     0.00   0.00   0.00
    13   7    -0.02  -0.01   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    14   1    -0.27  -0.09   0.01    -0.07  -0.03   0.01     0.00   0.00   0.00
    15   1     0.01  -0.02  -0.03     0.02  -0.01  -0.02     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.20  -0.19   0.04     0.01  -0.02   0.01    -0.19   0.32  -0.09
    18   1     0.21  -0.07   0.10    -0.01   0.00  -0.02     0.26  -0.06   0.26
    19   1     0.00   0.04   0.00     0.02  -0.02   0.01    -0.36   0.30  -0.10
    20   6     0.05  -0.06   0.02     0.00   0.00   0.00    -0.02  -0.04  -0.06
    21   6    -0.06  -0.04  -0.03     0.00   0.00   0.00     0.02  -0.02   0.00
    22   1    -0.02  -0.16   0.06     0.00  -0.03   0.01    -0.06   0.43  -0.09
    23   6    -0.01   0.08  -0.04     0.00   0.00   0.00     0.04   0.00   0.06
    24   1     0.02   0.23   0.09     0.01   0.03   0.01    -0.08  -0.38  -0.14
    25   8    -0.03   0.02  -0.03     0.00   0.00   0.00    -0.01   0.00  -0.01
    26   6    -0.06   0.11   0.07     0.00   0.00   0.00    -0.02   0.02   0.03
    27   1     0.04   0.04   0.04    -0.01   0.00  -0.01     0.09   0.11   0.16
    28   7     0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    29   6     0.00  -0.11  -0.01     0.00   0.00   0.00     0.00  -0.02   0.00
    30   8     0.07   0.00  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    31   1    -0.20   0.01  -0.08     0.00   0.00   0.00    -0.04   0.00  -0.02
    32   1     0.05   0.17   0.09     0.01   0.00   0.01    -0.11   0.00  -0.16
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.23  -0.19   0.06     0.17   0.33  -0.10     0.01   0.02  -0.01
    41   1     0.03   0.11   0.05     0.06   0.03   0.05     0.00   0.00   0.00
    42   8     0.03   0.02  -0.03     0.01   0.00  -0.01     0.00   0.00   0.00
    43   1     0.21   0.03  -0.08     0.05   0.01  -0.02     0.00   0.00   0.00
    44   1    -0.05   0.10   0.05     0.00   0.00   0.00    -0.07   0.02   0.04
    45   1    -0.01  -0.02  -0.02     0.00   0.00   0.00    -0.02  -0.01  -0.02
    46   1     0.25  -0.06   0.02     0.00   0.00   0.00     0.06  -0.02   0.01
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1006.3795              1007.6109              1009.8938
 Red. masses --      1.6045                 1.4880                 1.8708
 Frc consts  --      0.9574                 0.8901                 1.1241
 IR Inten    --     10.2938                 2.9773                 7.3317
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.05    -0.01  -0.02  -0.05    -0.03   0.02  -0.06
     2   6     0.02  -0.04   0.01    -0.01  -0.08   0.02     0.07   0.03  -0.01
     3   6     0.04  -0.03   0.02     0.10  -0.02   0.03    -0.06  -0.04   0.01
     4   1    -0.22  -0.08   0.01    -0.29  -0.09  -0.03    -0.08  -0.04   0.09
     5   1     0.19   0.19  -0.13     0.36   0.32  -0.25    -0.11  -0.05   0.08
     6   1    -0.09   0.05  -0.04    -0.16   0.07  -0.07     0.03   0.01   0.02
     7   6    -0.02   0.04  -0.01    -0.07   0.06  -0.02     0.06   0.00   0.02
     8   1     0.03  -0.01   0.02     0.10  -0.11   0.08    -0.11   0.17  -0.08
     9   1     0.03   0.04   0.01     0.11   0.03   0.03    -0.12   0.05  -0.04
    10   1     0.00   0.14  -0.01    -0.01   0.42  -0.01     0.01  -0.35  -0.01
    11   6     0.00   0.01   0.01     0.00   0.01   0.00     0.01   0.00   0.01
    12   8     0.02   0.01   0.00     0.02   0.01   0.00     0.01   0.01   0.00
    13   7    -0.03  -0.01   0.02    -0.03  -0.01   0.02    -0.03  -0.01   0.01
    14   1     0.05   0.01   0.03     0.06   0.02   0.02     0.03  -0.01   0.04
    15   1     0.06   0.02   0.03     0.03   0.01   0.03     0.10   0.03   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.12   0.14  -0.02     0.09  -0.12   0.03     0.10  -0.17   0.07
    18   1    -0.39   0.09  -0.01     0.12  -0.02  -0.04    -0.23   0.09  -0.14
    19   1    -0.17  -0.11   0.07     0.08   0.04  -0.04    -0.01  -0.04  -0.01
    20   6     0.09   0.05  -0.04    -0.06   0.00   0.01    -0.08   0.07  -0.03
    21   6     0.01   0.08  -0.02     0.03  -0.04   0.01     0.11  -0.01   0.02
    22   1     0.09  -0.05  -0.02    -0.09  -0.01   0.02    -0.16  -0.10   0.05
    23   6    -0.05  -0.08   0.01     0.05   0.04  -0.02     0.09   0.00  -0.03
    24   1     0.06   0.06  -0.05    -0.07  -0.11   0.05    -0.13  -0.28   0.10
    25   8    -0.01   0.00  -0.02     0.00   0.00   0.00    -0.01   0.00  -0.01
    26   6    -0.03   0.01   0.09     0.00  -0.01  -0.01    -0.06  -0.04   0.11
    27   1     0.40  -0.32   0.25    -0.21   0.15  -0.14    -0.08  -0.01  -0.07
    28   7    -0.04   0.01  -0.03     0.00   0.00   0.00    -0.05   0.01  -0.03
    29   6     0.01  -0.02  -0.01     0.00   0.01   0.00     0.01  -0.01  -0.02
    30   8     0.03  -0.01  -0.01    -0.01   0.00   0.00     0.03  -0.02  -0.01
    31   1    -0.09   0.01  -0.04     0.01   0.00   0.01    -0.10   0.01  -0.05
    32   1     0.03  -0.32   0.00    -0.02   0.29   0.01    -0.04   0.48   0.03
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.04  -0.07   0.01    -0.11  -0.18   0.04     0.07   0.14  -0.05
    41   1    -0.03  -0.01  -0.09    -0.02  -0.02  -0.07    -0.06   0.01  -0.12
    42   8    -0.01   0.00   0.01    -0.01   0.00   0.01    -0.01   0.00   0.01
    43   1    -0.05  -0.01   0.02    -0.05  -0.01   0.02    -0.05  -0.01   0.02
    44   1    -0.06   0.01   0.14     0.00  -0.01   0.00    -0.12  -0.03   0.23
    45   1     0.08  -0.02  -0.05     0.02   0.00   0.01     0.17  -0.03  -0.03
    46   1     0.09  -0.01  -0.04    -0.02   0.01   0.00     0.06   0.02  -0.07
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1013.0940              1106.2194              1111.4554
 Red. masses --      2.0678                 2.5501                 2.4386
 Frc consts  --      1.2504                 1.8386                 1.7749
 IR Inten    --      4.6456               166.7730                26.5227
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.02   0.14     0.14   0.03  -0.05     0.21   0.05  -0.09
     2   6    -0.12   0.00   0.01    -0.02  -0.02  -0.03    -0.03  -0.03  -0.05
     3   6     0.04   0.09  -0.04    -0.01   0.03   0.00    -0.01   0.05   0.01
     4   1     0.35   0.15  -0.14     0.12   0.05  -0.07     0.16   0.07  -0.12
     5   1    -0.05  -0.13   0.02    -0.02  -0.07  -0.01     0.01  -0.08  -0.05
     6   1     0.07  -0.07   0.02    -0.04  -0.07   0.03    -0.11  -0.12   0.04
     7   6    -0.07  -0.03  -0.03    -0.01   0.00   0.02    -0.01   0.01   0.03
     8   1     0.14  -0.24   0.10     0.01  -0.05  -0.03     0.00  -0.07  -0.06
     9   1     0.15  -0.11   0.05    -0.01   0.08  -0.02    -0.04   0.15  -0.04
    10   1    -0.01   0.39   0.01     0.02  -0.01  -0.03     0.04  -0.06  -0.06
    11   6    -0.02  -0.01  -0.02     0.00  -0.02   0.00     0.01  -0.03   0.00
    12   8    -0.04  -0.02  -0.01     0.00   0.00  -0.01     0.01   0.00  -0.01
    13   7     0.07   0.02  -0.04    -0.09  -0.03   0.05    -0.13  -0.04   0.09
    14   1    -0.09   0.01  -0.08    -0.06  -0.06   0.11    -0.17  -0.11   0.17
    15   1    -0.18  -0.05  -0.05     0.08   0.01   0.05     0.07  -0.02   0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02  -0.07   0.04    -0.29  -0.12   0.12     0.20   0.08  -0.08
    18   1    -0.23   0.07  -0.08     0.18  -0.06   0.12    -0.09   0.03  -0.08
    19   1    -0.05  -0.05   0.01    -0.11   0.11  -0.04     0.08  -0.07   0.02
    20   6    -0.02   0.06  -0.03    -0.01  -0.05  -0.01     0.00   0.03   0.01
    21   6     0.07   0.01   0.01    -0.04   0.02   0.05     0.02  -0.02  -0.04
    22   1    -0.08  -0.07   0.02    -0.02  -0.15   0.03     0.02   0.10  -0.02
    23   6     0.04  -0.02  -0.02    -0.01   0.00  -0.03     0.00   0.00   0.02
    24   1    -0.06  -0.15   0.05    -0.01   0.07   0.06     0.01  -0.03  -0.05
    25   8    -0.01   0.00  -0.01    -0.03   0.00  -0.03     0.02   0.00   0.01
    26   6    -0.05  -0.02   0.09     0.22  -0.03   0.09    -0.12   0.02  -0.06
    27   1     0.06  -0.09   0.03    -0.02   0.09   0.04    -0.01  -0.04  -0.04
    28   7    -0.04   0.01  -0.02    -0.14   0.03  -0.09     0.08  -0.02   0.05
    29   6     0.01  -0.01  -0.01     0.00   0.03   0.00     0.00  -0.02   0.00
    30   8     0.03  -0.01  -0.01     0.01   0.00   0.01     0.00   0.00  -0.01
    31   1    -0.08   0.01  -0.04     0.06  -0.02   0.01    -0.03   0.01   0.00
    32   1    -0.02   0.21   0.02     0.03   0.05   0.06    -0.02  -0.06  -0.04
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.04  -0.14   0.07    -0.16   0.04  -0.07    -0.30   0.08  -0.14
    41   1     0.15   0.00   0.28     0.34   0.04   0.01     0.54   0.07   0.01
    42   8     0.02   0.00  -0.02    -0.02   0.00   0.02    -0.03   0.00   0.02
    43   1     0.14   0.02  -0.06     0.04   0.02  -0.01     0.05   0.02  -0.01
    44   1    -0.10  -0.01   0.17     0.57  -0.02   0.00    -0.34   0.01   0.00
    45   1     0.10  -0.01  -0.02     0.10   0.02  -0.06    -0.03  -0.02   0.03
    46   1     0.05   0.01  -0.05    -0.15   0.10  -0.18     0.13  -0.06   0.10
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1151.3801              1152.5237              1153.5246
 Red. masses --      1.3457                 2.0593                 1.9967
 Frc consts  --      1.0510                 1.6116                 1.5654
 IR Inten    --    401.2337                 2.7995                32.3373
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.01    -0.06   0.01   0.01     0.12  -0.01  -0.02
     2   6     0.01  -0.03   0.07    -0.04  -0.09   0.01     0.08   0.15  -0.01
     3   6    -0.01   0.02  -0.05     0.03   0.03  -0.03    -0.05  -0.04   0.04
     4   1     0.12   0.04   0.06     0.09   0.04  -0.03    -0.14  -0.06   0.06
     5   1    -0.16  -0.09   0.12     0.01  -0.02  -0.01    -0.04   0.01   0.03
     6   1     0.20   0.04  -0.01     0.09   0.02  -0.02    -0.12  -0.04   0.03
     7   6    -0.01   0.02  -0.03     0.03   0.05   0.02    -0.05  -0.09  -0.05
     8   1     0.02   0.03   0.06    -0.07   0.14  -0.05     0.13  -0.24   0.11
     9   1     0.04  -0.07   0.03    -0.10   0.11  -0.03     0.19  -0.21   0.06
    10   1    -0.04   0.13   0.05    -0.01  -0.14   0.01     0.01   0.29   0.00
    11   6     0.00   0.01  -0.01     0.01  -0.02   0.01    -0.01   0.04  -0.02
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    13   7    -0.06  -0.02  -0.03     0.01   0.01  -0.02    -0.03  -0.02   0.02
    14   1     0.37   0.03   0.08    -0.02  -0.04   0.04     0.09   0.08  -0.06
    15   1     0.39   0.17   0.08     0.23   0.05  -0.04    -0.33  -0.05   0.08
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.23   0.08  -0.11    -0.19   0.25  -0.04    -0.02   0.17  -0.07
    18   1     0.07  -0.02  -0.07     0.17  -0.05   0.05     0.12  -0.04   0.01
    19   1     0.14  -0.01   0.00     0.14  -0.03   0.03     0.14  -0.02   0.02
    20   6    -0.02  -0.01   0.03     0.06  -0.05   0.05     0.02  -0.03   0.04
    21   6     0.02  -0.01  -0.06    -0.09   0.15  -0.02    -0.04   0.08  -0.03
    22   1     0.06   0.11  -0.03    -0.17  -0.22   0.04    -0.07  -0.08   0.01
    23   6    -0.03   0.00   0.03     0.06  -0.09  -0.05     0.02  -0.05  -0.01
    24   1     0.04   0.04  -0.07    -0.10  -0.26   0.09    -0.04  -0.13   0.02
    25   8    -0.01   0.00  -0.01     0.02  -0.01   0.02     0.01   0.00   0.01
    26   6     0.02   0.01   0.01    -0.12  -0.02  -0.03    -0.06  -0.01  -0.01
    27   1    -0.14   0.06  -0.11     0.02   0.02   0.02    -0.04   0.04  -0.03
    28   7    -0.06   0.01   0.02     0.03  -0.01   0.03    -0.01   0.00   0.02
    29   6     0.00  -0.02   0.01     0.01   0.04  -0.02     0.01   0.02  -0.01
    30   8     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    31   1     0.02   0.00   0.00    -0.05   0.00  -0.01    -0.02   0.00   0.00
    32   1    -0.02  -0.18  -0.05    -0.03   0.27   0.00    -0.03   0.08  -0.02
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.22  -0.13   0.15    -0.09  -0.15   0.03     0.20   0.25  -0.03
    41   1     0.06  -0.01  -0.03     0.18   0.02   0.08    -0.30  -0.04  -0.16
    42   8    -0.01   0.00   0.01     0.01   0.00  -0.01    -0.02  -0.01   0.02
    43   1     0.01   0.00   0.00    -0.03   0.00   0.00     0.05   0.01  -0.01
    44   1    -0.02   0.01   0.07     0.32   0.00  -0.15     0.17   0.00  -0.06
    45   1     0.27  -0.11  -0.09     0.38  -0.04   0.08     0.31  -0.06   0.01
    46   1     0.33  -0.01  -0.05    -0.05   0.07  -0.06     0.10   0.04  -0.05
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1162.2731              1224.4533              1228.7498
 Red. masses --      1.4353                 1.4844                 1.4847
 Frc consts  --      1.1424                 1.3112                 1.3207
 IR Inten    --     24.2924                83.7251                25.5512
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.01  -0.03    -0.01   0.02   0.07    -0.01   0.01   0.07
     2   6     0.02   0.01   0.07     0.00   0.02  -0.08     0.01   0.02  -0.08
     3   6    -0.02   0.01  -0.04     0.01   0.00   0.06     0.00   0.00   0.06
     4   1     0.08   0.03   0.07    -0.06  -0.02  -0.09    -0.05  -0.01  -0.09
     5   1    -0.15  -0.08   0.12     0.12   0.03  -0.09     0.10   0.02  -0.09
     6   1     0.15   0.03   0.00    -0.20  -0.08   0.03    -0.19  -0.09   0.03
     7   6    -0.03   0.00  -0.03     0.00  -0.01   0.03    -0.01  -0.01   0.02
     8   1     0.05  -0.03   0.08    -0.01  -0.06  -0.06     0.00  -0.08  -0.05
     9   1     0.08  -0.11   0.04    -0.02   0.07  -0.02    -0.01   0.07  -0.01
    10   1    -0.04   0.18   0.04     0.04  -0.07  -0.05     0.04  -0.04  -0.05
    11   6     0.00   0.02  -0.01     0.00  -0.03   0.02     0.00  -0.02   0.02
    12   8     0.00   0.00   0.00    -0.02   0.00  -0.01    -0.02   0.00  -0.01
    13   7    -0.07  -0.02  -0.01    -0.03  -0.02  -0.05    -0.04  -0.01  -0.05
    14   1     0.31   0.02   0.08     0.45   0.09  -0.01     0.43   0.07   0.01
    15   1     0.29   0.13   0.08     0.12   0.14   0.11     0.18   0.14   0.10
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.23  -0.11   0.13     0.01  -0.10   0.10    -0.04   0.10  -0.10
    18   1    -0.11   0.03   0.07    -0.06   0.01   0.08     0.05  -0.01  -0.09
    19   1    -0.18   0.01   0.00    -0.19   0.05  -0.03     0.20  -0.07   0.04
    20   6     0.02   0.02  -0.05     0.01   0.00  -0.05     0.00   0.00   0.06
    21   6    -0.02  -0.01   0.07     0.00  -0.02   0.08    -0.01   0.02  -0.08
    22   1    -0.06  -0.11   0.03    -0.01  -0.07   0.01     0.00   0.07  -0.01
    23   6     0.03   0.01  -0.03     0.00   0.01  -0.02     0.01  -0.01   0.02
    24   1    -0.04  -0.02   0.08    -0.01   0.05   0.06     0.00  -0.08  -0.05
    25   8     0.01   0.00   0.01     0.00   0.00   0.01    -0.01   0.00  -0.01
    26   6    -0.02  -0.01  -0.03     0.00  -0.02  -0.06     0.01   0.01   0.07
    27   1     0.17  -0.08   0.13     0.11  -0.02   0.09    -0.10   0.01  -0.09
    28   7     0.08  -0.02  -0.01    -0.03   0.01   0.05     0.04  -0.01  -0.05
    29   6     0.00   0.02  -0.01     0.00   0.03  -0.02     0.00  -0.03   0.02
    30   8     0.00   0.00   0.00    -0.01   0.00   0.01     0.02   0.00  -0.01
    31   1    -0.01   0.00   0.00     0.06  -0.01   0.03    -0.04   0.01  -0.03
    32   1     0.02   0.19   0.05     0.03   0.07   0.05    -0.03  -0.05  -0.05
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.22  -0.06   0.12     0.00   0.10  -0.11     0.03   0.10  -0.10
    41   1     0.03  -0.02  -0.10    -0.04   0.06   0.32    -0.02   0.05   0.28
    42   8    -0.01   0.00   0.01     0.00   0.00  -0.01     0.01   0.00  -0.01
    43   1     0.01   0.00   0.00     0.06   0.01  -0.03     0.04   0.01  -0.02
    44   1    -0.05  -0.02  -0.11    -0.03  -0.05  -0.31     0.01   0.04   0.30
    45   1    -0.36   0.11   0.08     0.14  -0.12  -0.11    -0.21   0.13   0.10
    46   1    -0.33  -0.01   0.09     0.44  -0.05   0.02    -0.47   0.04   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1248.3660              1250.2207              1260.5543
 Red. masses --      1.8066                 1.7904                 1.6015
 Frc consts  --      1.6588                 1.6488                 1.4993
 IR Inten    --     47.9810                93.7253                29.6906
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.03   0.01    -0.04  -0.03   0.00    -0.01   0.02  -0.02
     2   6     0.10  -0.02  -0.04     0.11  -0.03  -0.04     0.03  -0.04  -0.01
     3   6    -0.04   0.03   0.04    -0.05   0.04   0.03    -0.02   0.02   0.00
     4   1     0.10   0.05  -0.08     0.13   0.06  -0.09     0.07   0.03  -0.03
     5   1    -0.02  -0.12  -0.03    -0.04  -0.14  -0.02    -0.03  -0.07   0.00
     6   1    -0.12  -0.17   0.08    -0.11  -0.18   0.09     0.00  -0.06   0.03
     7   6    -0.05   0.00   0.02    -0.06   0.01   0.03    -0.02   0.01   0.02
     8   1     0.06  -0.18   0.00     0.06  -0.19  -0.01     0.00  -0.05  -0.02
     9   1     0.07   0.15  -0.01     0.08   0.18  -0.02     0.01   0.12  -0.02
    10   1     0.05   0.13  -0.08     0.06   0.14  -0.09     0.03   0.02  -0.04
    11   6    -0.03   0.02   0.03    -0.03   0.02   0.03     0.01   0.00  -0.01
    12   8    -0.03  -0.01   0.00    -0.03  -0.01   0.00     0.01   0.01   0.00
    13   7     0.00   0.02  -0.01     0.01   0.02   0.00     0.01   0.00   0.00
    14   1    -0.17  -0.09   0.07    -0.22  -0.09   0.05     0.02   0.03  -0.04
    15   1     0.21   0.02  -0.08     0.16  -0.01  -0.09    -0.11  -0.02   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.17   0.01   0.06    -0.15  -0.05  -0.04     0.11   0.35  -0.06
    18   1     0.11  -0.04   0.09    -0.12   0.05  -0.08     0.20  -0.07   0.07
    19   1    -0.15   0.17  -0.09     0.12  -0.16   0.08     0.01   0.14  -0.07
    20   6    -0.04  -0.04  -0.04     0.04   0.04   0.03    -0.03  -0.06   0.00
    21   6     0.10   0.03   0.05    -0.10  -0.04  -0.04     0.06   0.11   0.03
    22   1     0.10  -0.16   0.01    -0.09   0.18  -0.01     0.04  -0.34   0.04
    23   6    -0.06  -0.01  -0.03     0.05   0.01   0.03    -0.03  -0.04  -0.07
    24   1     0.04   0.20   0.01    -0.04  -0.19  -0.02    -0.01   0.12   0.08
    25   8     0.07  -0.01   0.03    -0.06   0.01  -0.02    -0.07   0.01  -0.03
    26   6    -0.04   0.03  -0.02     0.04  -0.02   0.00     0.00  -0.06   0.05
    27   1    -0.03   0.13   0.03     0.05  -0.13  -0.02    -0.10   0.16  -0.01
    28   7     0.00  -0.02   0.01    -0.01   0.02   0.00     0.02   0.02  -0.01
    29   6    -0.02  -0.02  -0.03     0.02   0.02   0.03     0.02   0.02   0.03
    30   8    -0.03   0.01   0.00     0.03  -0.01   0.00     0.05  -0.02  -0.01
    31   1    -0.30   0.05  -0.11     0.28  -0.05   0.11     0.31  -0.05   0.12
    32   1     0.06  -0.13   0.08    -0.06   0.12  -0.08     0.09  -0.03   0.11
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.15   0.00  -0.04     0.17  -0.04  -0.03     0.06  -0.11   0.02
    41   1     0.08  -0.06  -0.17     0.05  -0.06  -0.20    -0.12   0.02  -0.01
    42   8     0.07   0.01  -0.02     0.07   0.01  -0.02    -0.02   0.00   0.01
    43   1    -0.29  -0.07   0.10    -0.31  -0.07   0.11     0.07   0.02  -0.02
    44   1     0.08   0.07   0.18    -0.03  -0.06  -0.19    -0.39  -0.10  -0.02
    45   1     0.22   0.00   0.09    -0.13  -0.02  -0.08    -0.35   0.03  -0.08
    46   1    -0.19   0.08  -0.08     0.22  -0.06   0.05     0.14  -0.10   0.12
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1262.5300              1283.8909              1286.3396
 Red. masses --      1.6220                 1.5983                 1.5620
 Frc consts  --      1.5233                 1.5522                 1.5228
 IR Inten    --     85.1148                87.7945                82.7373
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.05   0.05     0.05   0.06  -0.04     0.05   0.05  -0.03
     2   6    -0.07   0.10   0.02    -0.02  -0.03   0.02    -0.02  -0.02   0.02
     3   6     0.04  -0.05   0.00     0.00   0.00  -0.03     0.00   0.00  -0.03
     4   1    -0.19  -0.08   0.08     0.03   0.01   0.03     0.02   0.01   0.02
     5   1     0.08   0.17  -0.01    -0.04  -0.01   0.02    -0.03  -0.01   0.02
     6   1    -0.01   0.14  -0.07     0.09   0.04  -0.02     0.08   0.04  -0.02
     7   6     0.04  -0.03  -0.07     0.01   0.01   0.01     0.01   0.01   0.01
     8   1     0.00   0.12   0.07    -0.03   0.06  -0.02    -0.03   0.05  -0.02
     9   1    -0.01  -0.32   0.05    -0.03   0.04  -0.01    -0.03   0.04  -0.01
    10   1    -0.09  -0.03   0.11     0.01  -0.03   0.00     0.01  -0.03   0.00
    11   6    -0.03   0.02   0.03    -0.01  -0.01   0.03    -0.01  -0.01   0.03
    12   8    -0.05  -0.02  -0.01    -0.06  -0.02  -0.01    -0.05  -0.02  -0.01
    13   7    -0.02   0.01  -0.01     0.00  -0.03   0.01     0.00  -0.03   0.01
    14   1    -0.14  -0.11   0.11     0.23   0.12  -0.11     0.24   0.11  -0.10
    15   1     0.32   0.05  -0.07    -0.32  -0.03   0.12    -0.29  -0.02   0.11
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.03   0.11  -0.02    -0.12   0.09  -0.03     0.14  -0.11   0.04
    18   1     0.05  -0.02   0.02     0.02   0.00  -0.03    -0.02   0.00   0.03
    19   1     0.00   0.04  -0.02     0.09  -0.03   0.02    -0.10   0.04  -0.02
    20   6    -0.01  -0.01   0.00     0.00   0.00   0.03     0.00   0.00  -0.03
    21   6     0.01   0.03   0.01    -0.02   0.02  -0.02     0.02  -0.02   0.02
    22   1     0.01  -0.09   0.01    -0.02  -0.03   0.01     0.03   0.04  -0.01
    23   6    -0.01  -0.01  -0.02     0.01   0.00  -0.01    -0.01   0.00   0.01
    24   1    -0.01   0.03   0.02    -0.02  -0.05   0.01     0.03   0.06  -0.01
    25   8    -0.03   0.01  -0.01     0.08  -0.02   0.01    -0.08   0.02  -0.01
    26   6     0.00  -0.02   0.01     0.05  -0.04   0.03    -0.06   0.05  -0.03
    27   1    -0.03   0.04   0.00    -0.03   0.00  -0.02     0.03   0.00   0.02
    28   7     0.00   0.01   0.00     0.00   0.03  -0.01     0.01  -0.03   0.01
    29   6     0.01   0.01   0.01    -0.01   0.00  -0.03     0.01  -0.01   0.03
    30   8     0.02  -0.01   0.00    -0.06   0.02   0.01     0.06  -0.02  -0.01
    31   1     0.14  -0.02   0.05    -0.43   0.06  -0.17     0.44  -0.06   0.18
    32   1     0.03   0.00   0.03     0.00   0.03   0.00    -0.01  -0.04   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.16   0.34  -0.07    -0.12  -0.12   0.04    -0.10  -0.12   0.04
    41   1     0.38  -0.06  -0.01    -0.18   0.07   0.04    -0.19   0.07   0.05
    42   8     0.08   0.02  -0.02     0.08   0.03  -0.01     0.07   0.02  -0.01
    43   1    -0.36  -0.08   0.13    -0.46  -0.09   0.17    -0.38  -0.07   0.14
    44   1    -0.13  -0.03  -0.02    -0.15  -0.07  -0.03     0.19   0.09   0.06
    45   1    -0.10   0.00  -0.03    -0.26   0.00  -0.10     0.30   0.00   0.12
    46   1     0.07  -0.03   0.03     0.20  -0.08   0.09    -0.27   0.10  -0.10
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1346.3519              1348.0827              1408.2415
 Red. masses --      1.6376                 1.6259                 1.3039
 Frc consts  --      1.7489                 1.7409                 1.5235
 IR Inten    --      3.8300                 2.8383                 9.9604
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00  -0.02    -0.12   0.01  -0.12     0.00   0.03   0.00
     2   6     0.01   0.00   0.01     0.09  -0.02   0.07    -0.11  -0.08   0.00
     3   6     0.00   0.00   0.00    -0.03   0.01   0.00     0.00   0.03   0.06
     4   1     0.01   0.00   0.00     0.09   0.03   0.03     0.11   0.04  -0.18
     5   1     0.00   0.00   0.00    -0.03  -0.03   0.00     0.16   0.02  -0.15
     6   1     0.00  -0.01   0.01     0.04  -0.06   0.04    -0.05   0.00   0.05
     7   6    -0.01   0.00  -0.01    -0.04  -0.01  -0.05     0.03   0.01  -0.02
     8   1     0.01   0.00   0.02     0.06  -0.01   0.13    -0.04   0.11  -0.03
     9   1     0.02  -0.02   0.01     0.15  -0.11   0.03    -0.10  -0.03  -0.03
    10   1    -0.01   0.02   0.00    -0.04   0.15   0.01    -0.04   0.02   0.08
    11   6     0.01  -0.01   0.00     0.04  -0.07  -0.01     0.00   0.01  -0.02
    12   8     0.00   0.00   0.00     0.00   0.02   0.00     0.00   0.00   0.00
    13   7     0.01   0.00   0.00     0.03  -0.01   0.02     0.01  -0.03   0.01
    14   1     0.00   0.01  -0.02     0.03   0.08  -0.10     0.07   0.05  -0.07
    15   1    -0.03  -0.01   0.00    -0.21  -0.08   0.00    -0.19  -0.05   0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.37   0.07     0.00   0.06  -0.01     0.06  -0.02   0.00
    18   1     0.09  -0.02  -0.04    -0.01   0.00   0.01     0.01   0.00   0.01
    19   1     0.03   0.06  -0.04    -0.01  -0.01   0.01     0.00   0.00   0.00
    20   6    -0.03  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.09   0.02  -0.06    -0.01   0.00   0.01    -0.01   0.00   0.00
    22   1     0.14   0.12  -0.03    -0.02  -0.02   0.00    -0.01   0.00   0.00
    23   6    -0.04   0.00   0.05     0.01   0.00  -0.01     0.00   0.00   0.00
    24   1     0.07   0.03  -0.13    -0.01   0.00   0.02     0.00  -0.01   0.00
    25   8    -0.01  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.12  -0.03   0.12     0.02   0.00  -0.02     0.00   0.00   0.00
    27   1    -0.04   0.03  -0.01     0.01   0.00   0.00     0.01   0.00   0.01
    28   7     0.03   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.04   0.07   0.01    -0.01  -0.01   0.00     0.00   0.00   0.00
    30   8     0.00  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.10   0.00  -0.05     0.02   0.00   0.01     0.00   0.00   0.00
    32   1    -0.02  -0.15  -0.01     0.00   0.02   0.00     0.00   0.00  -0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.06  -0.02    -0.03   0.38  -0.09     0.72   0.40  -0.05
    41   1     0.07   0.02   0.10     0.41   0.15   0.64     0.16  -0.01  -0.27
    42   8     0.00   0.00   0.00    -0.01   0.01   0.02     0.00   0.00   0.01
    43   1    -0.02   0.00   0.01    -0.10   0.00   0.04    -0.06  -0.01   0.03
    44   1     0.44  -0.09  -0.63    -0.06   0.02   0.10     0.02   0.00   0.02
    45   1    -0.23   0.06   0.00     0.04  -0.01   0.00    -0.02   0.00   0.00
    46   1     0.04  -0.08   0.10    -0.01   0.01  -0.02     0.00   0.00   0.01
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1410.0680              1420.1963              1422.1633
 Red. masses --      1.3025                 1.3916                 1.3970
 Frc consts  --      1.5258                 1.6537                 1.6648
 IR Inten    --     10.5938                11.0386                14.8382
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.02  -0.04
     2   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.04   0.13  -0.05
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.04   0.01
     4   1    -0.01   0.00   0.01     0.00   0.00   0.00    -0.04  -0.04  -0.02
     5   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.01   0.11   0.03
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.11  -0.05
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.05
     8   1     0.00  -0.01   0.00     0.00  -0.01   0.00     0.03  -0.20  -0.13
     9   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.02  -0.04   0.06
    10   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.07  -0.18  -0.10
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.02  -0.06
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.02
    14   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.03  -0.04
    15   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.08  -0.05  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.76  -0.33   0.05     0.33   0.65  -0.24    -0.01  -0.02   0.01
    18   1     0.11  -0.04   0.18    -0.06   0.04   0.02     0.00   0.00   0.00
    19   1    -0.05  -0.01  -0.05    -0.06  -0.11   0.05     0.00   0.00   0.00
    20   6     0.01  -0.02  -0.06     0.00   0.04  -0.01     0.00   0.00   0.00
    21   6    -0.12   0.07   0.00    -0.02  -0.14   0.05     0.00   0.00   0.00
    22   1    -0.10   0.02   0.02    -0.01   0.02  -0.05     0.00   0.00   0.00
    23   6     0.03   0.00   0.01     0.00  -0.01  -0.05     0.00   0.00   0.00
    24   1    -0.03  -0.11   0.03     0.01   0.19   0.13     0.00   0.00   0.00
    25   8     0.00   0.00  -0.01    -0.01  -0.01  -0.03     0.00   0.00   0.00
    26   6     0.00  -0.03   0.01    -0.03   0.01   0.04     0.00   0.00   0.00
    27   1     0.16  -0.01   0.16     0.01  -0.10  -0.04     0.00   0.00   0.00
    28   7     0.01   0.03  -0.01     0.00   0.01  -0.01     0.00   0.00   0.00
    29   6     0.00  -0.01   0.03     0.03   0.02   0.06     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    31   1    -0.08   0.01  -0.04    -0.17   0.02  -0.09     0.01   0.00   0.00
    32   1    -0.04  -0.02  -0.08     0.05   0.17   0.11     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.05  -0.03   0.01     0.01  -0.02   0.01     0.40  -0.59   0.27
    41   1    -0.01   0.00   0.01     0.01   0.00   0.00     0.41   0.02   0.14
    42   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.03
    43   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.18  -0.03   0.09
    44   1     0.14   0.01   0.25     0.42   0.03  -0.10    -0.01   0.00   0.00
    45   1    -0.20   0.03  -0.05    -0.10   0.04   0.00     0.00   0.00   0.00
    46   1     0.07  -0.05   0.07     0.01  -0.04   0.05     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1440.8226              1443.0943              1463.2022
 Red. masses --      1.4670                 1.4536                 1.2679
 Frc consts  --      1.7943                 1.7835                 1.5993
 IR Inten    --     33.7107                66.2484                14.6262
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.02  -0.01    -0.07   0.04   0.03     0.00  -0.01   0.01
     2   6    -0.01  -0.01   0.00     0.03   0.03   0.00     0.02   0.03  -0.01
     3   6     0.00   0.00   0.01     0.00  -0.01  -0.01    -0.09  -0.07   0.04
     4   1     0.00   0.00  -0.02     0.02   0.00   0.06     0.43   0.03  -0.15
     5   1     0.02  -0.02  -0.02    -0.04   0.06   0.05     0.22   0.29  -0.29
     6   1     0.01   0.00   0.01    -0.02   0.00  -0.02     0.36   0.33   0.00
     7   6     0.00   0.01   0.00    -0.01  -0.02   0.00     0.01  -0.08   0.01
     8   1     0.01  -0.01  -0.01    -0.02   0.02   0.03    -0.17   0.23   0.04
     9   1    -0.02  -0.02   0.01     0.04   0.06  -0.02    -0.02   0.28  -0.14
    10   1    -0.01  -0.02   0.01     0.02   0.04  -0.02     0.05   0.28   0.04
    11   6     0.02  -0.01  -0.04    -0.06   0.03   0.11     0.01   0.00  -0.01
    12   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    13   7     0.00   0.02   0.00     0.01  -0.06   0.00     0.00   0.01   0.00
    14   1    -0.09  -0.04   0.05     0.26   0.12  -0.15    -0.02  -0.02   0.03
    15   1     0.10   0.02  -0.03    -0.28  -0.06   0.09     0.05   0.02   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.18  -0.03   0.00     0.06  -0.01   0.00    -0.02   0.01   0.00
    18   1     0.00  -0.01   0.07     0.00   0.00   0.02     0.08   0.00   0.03
    19   1     0.03  -0.01  -0.02     0.01   0.00  -0.01     0.07  -0.06   0.00
    20   6     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.02   0.01  -0.01
    21   6    -0.04   0.02   0.00    -0.01   0.01   0.00     0.00  -0.01   0.00
    22   1    -0.04   0.05  -0.02    -0.01   0.02  -0.01     0.00  -0.05   0.02
    23   6     0.01  -0.02   0.00     0.00  -0.01   0.00     0.00   0.01   0.00
    24   1     0.01   0.03   0.03     0.00   0.01   0.01    -0.03  -0.04  -0.01
    25   8    -0.02  -0.01  -0.05    -0.01  -0.01  -0.02     0.00   0.00   0.00
    26   6     0.07   0.05   0.04     0.02   0.02   0.01     0.00   0.00   0.00
    27   1     0.04   0.04   0.06     0.01   0.02   0.02     0.05  -0.06   0.05
    28   7    -0.01  -0.06   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    29   6     0.05   0.04   0.12     0.02   0.01   0.04     0.00   0.00   0.00
    30   8    -0.01   0.00  -0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    31   1    -0.29   0.03  -0.15    -0.10   0.01  -0.05     0.00   0.00   0.00
    32   1    -0.02   0.05  -0.01    -0.01   0.02   0.00     0.02  -0.05  -0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.07   0.03   0.00    -0.17  -0.09   0.01    -0.08  -0.08   0.01
    41   1    -0.20   0.01   0.16     0.55  -0.02  -0.44    -0.01  -0.01   0.04
    42   8    -0.01   0.01   0.02     0.02  -0.01  -0.05     0.00   0.00   0.00
    43   1    -0.10  -0.02   0.05     0.28   0.04  -0.13    -0.01   0.00   0.01
    44   1    -0.51  -0.06  -0.47    -0.18  -0.02  -0.17     0.00   0.00   0.00
    45   1     0.29  -0.04   0.10     0.11  -0.02   0.03     0.01   0.00   0.00
    46   1    -0.27   0.10  -0.15    -0.10   0.04  -0.06     0.00   0.00  -0.01
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1463.2932              1483.0277              1483.4773
 Red. masses --      1.2680                 1.2391                 1.2382
 Frc consts  --      1.5997                 1.6057                 1.6055
 IR Inten    --     15.9039                10.5908                 9.9962
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.01  -0.02     0.00   0.00   0.00
     2   6     0.00  -0.01   0.00    -0.02   0.02   0.00     0.00   0.00   0.00
     3   6     0.02   0.01  -0.01     0.07   0.03  -0.02     0.00   0.00   0.00
     4   1    -0.08  -0.01   0.03    -0.28  -0.03   0.07    -0.01   0.00   0.00
     5   1    -0.04  -0.05   0.05    -0.16  -0.14   0.23     0.00   0.00   0.01
     6   1    -0.07  -0.06   0.00    -0.28  -0.15  -0.04    -0.01   0.00   0.00
     7   6     0.00   0.01   0.00     0.03  -0.11   0.01     0.00   0.00   0.00
     8   1     0.03  -0.04  -0.01    -0.25   0.36   0.04    -0.01   0.01   0.00
     9   1     0.00  -0.05   0.03    -0.13   0.42  -0.24     0.00   0.01  -0.01
    10   1    -0.01  -0.05  -0.01     0.03   0.43   0.14     0.00   0.01   0.00
    11   6     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00  -0.01    -0.03  -0.02   0.02     0.00   0.00   0.00
    15   1    -0.01   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.09   0.07  -0.01     0.00   0.00   0.00    -0.09  -0.07   0.04
    18   1     0.44   0.00   0.15    -0.01   0.00   0.00     0.26  -0.01   0.08
    19   1     0.39  -0.30  -0.01    -0.01   0.00   0.00     0.28  -0.12  -0.04
    20   6    -0.10   0.06  -0.04     0.00   0.00   0.00    -0.06   0.02  -0.02
    21   6     0.02  -0.03   0.01     0.00   0.00   0.00     0.01   0.03   0.00
    22   1     0.00  -0.26   0.12     0.00  -0.01   0.01     0.11   0.43  -0.22
    23   6     0.00   0.07  -0.01     0.00   0.00   0.00    -0.02  -0.12   0.01
    24   1    -0.14  -0.23  -0.03    -0.01  -0.01   0.00     0.23   0.39   0.04
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    26   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.01  -0.01  -0.02
    27   1     0.25  -0.29   0.28     0.00   0.00  -0.01     0.16  -0.13   0.22
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.01   0.00   0.01     0.00   0.00   0.00     0.00  -0.01  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.00   0.02
    32   1     0.08  -0.26  -0.04     0.00  -0.01   0.00    -0.10   0.45   0.15
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.01   0.02   0.00     0.11  -0.07   0.05     0.00   0.00   0.00
    41   1     0.00   0.00  -0.01     0.06   0.01   0.09     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    43   1     0.00   0.00   0.00    -0.04  -0.01   0.02     0.00   0.00   0.00
    44   1     0.01   0.01  -0.02     0.00   0.00   0.00    -0.05   0.00   0.09
    45   1     0.05  -0.02   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    46   1    -0.01   0.02  -0.03     0.00   0.00   0.00     0.04  -0.02   0.02
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1530.6287              1531.3446              1533.0262
 Red. masses --      1.0443                 1.0414                 2.0245
 Frc consts  --      1.4415                 1.4388                 2.8032
 IR Inten    --      0.6085                 0.5961               134.6631
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.02  -0.07
     2   6     0.00   0.00   0.00     0.00   0.01   0.00    -0.01   0.00   0.00
     3   6     0.00   0.00   0.00     0.01   0.00   0.03     0.00  -0.02   0.01
     4   1     0.00   0.00   0.00    -0.18  -0.05  -0.44     0.13   0.01  -0.07
     5   1     0.00   0.00   0.00    -0.04  -0.32   0.01    -0.05   0.12   0.10
     6   1     0.00   0.00   0.00     0.03   0.33  -0.09    -0.13   0.12  -0.07
     7   6     0.00   0.00   0.00    -0.02  -0.01  -0.03     0.01   0.01   0.00
     8   1     0.00   0.00   0.00     0.17   0.10   0.48     0.04  -0.07  -0.02
     9   1     0.00   0.00   0.00     0.32   0.26  -0.06    -0.10  -0.01  -0.02
    10   1     0.00   0.00   0.00    -0.14  -0.29   0.07    -0.05  -0.01   0.08
    11   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.01   0.11
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    14   1     0.00   0.00   0.00     0.01   0.01  -0.01    -0.07  -0.01   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.01  -0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.07   0.02     0.00   0.00   0.00     0.28   0.08  -0.05
    18   1     0.19  -0.02  -0.44     0.00   0.00   0.00     0.24   0.00   0.08
    19   1    -0.06   0.32  -0.07     0.00   0.00   0.00    -0.24  -0.19   0.11
    20   6    -0.01   0.00   0.03     0.00   0.00   0.00     0.00   0.03  -0.01
    21   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.02   0.00  -0.01
    22   1    -0.27   0.26  -0.08     0.00   0.00   0.00    -0.15   0.02   0.01
    23   6     0.02  -0.01  -0.03     0.00   0.00   0.00     0.01  -0.01   0.00
    24   1    -0.21   0.04   0.48     0.00   0.00   0.00     0.03   0.10   0.07
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.01   0.06
    26   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.03   0.04   0.11
    27   1     0.07  -0.31   0.00     0.00   0.00   0.00    -0.06  -0.25  -0.21
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.01
    29   6     0.01   0.00   0.01     0.00   0.00   0.00    -0.09  -0.02  -0.18
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.02
    31   1    -0.02   0.00  -0.01     0.00   0.00   0.00     0.23  -0.03   0.13
    32   1     0.21  -0.25   0.14     0.00   0.00   0.00    -0.05  -0.01  -0.09
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00  -0.05   0.02     0.18  -0.04   0.04
    41   1     0.00   0.00   0.00     0.01   0.00  -0.01    -0.12   0.02   0.21
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01  -0.04
    43   1     0.00   0.00   0.00     0.01   0.00   0.00     0.15   0.02  -0.08
    44   1     0.00   0.00   0.02     0.00   0.00   0.00    -0.17  -0.04  -0.35
    45   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.06   0.03   0.07
    46   1     0.00   0.01  -0.01     0.00   0.00   0.00    -0.12   0.00  -0.01
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1534.3872              1545.0444              1545.1259
 Red. masses --      2.0083                 1.1009                 1.0725
 Frc consts  --      2.7857                 1.5483                 1.5086
 IR Inten    --    141.7453                 9.2506                 6.7746
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.04  -0.11     0.00   0.00   0.00     0.00   0.01   0.02
     2   6    -0.02   0.00   0.01     0.00  -0.01   0.00    -0.01  -0.03   0.00
     3   6     0.00  -0.03   0.01     0.00  -0.01   0.00     0.02  -0.03  -0.02
     4   1     0.22   0.02  -0.12     0.06   0.01   0.02     0.33   0.05   0.11
     5   1    -0.09   0.20   0.18    -0.03   0.07   0.06    -0.15   0.41   0.30
     6   1    -0.22   0.19  -0.12    -0.07   0.01  -0.02    -0.39   0.03  -0.13
     7   6     0.01   0.01   0.00    -0.01   0.00   0.00    -0.03   0.00   0.00
     8   1     0.07  -0.11  -0.03    -0.01   0.03   0.03    -0.08   0.21   0.16
     9   1    -0.17  -0.01  -0.03     0.07   0.01   0.01     0.42   0.05   0.08
    10   1    -0.09   0.00   0.13     0.02  -0.03  -0.04     0.14  -0.15  -0.26
    11   6    -0.10   0.02   0.18     0.00   0.00   0.00     0.01   0.00  -0.03
    12   8     0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.12  -0.01   0.01     0.00   0.00   0.00     0.00  -0.02   0.02
    15   1     0.06  -0.02  -0.07     0.00   0.00   0.00     0.01   0.02   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.17  -0.05   0.03    -0.01  -0.08   0.05     0.00   0.01  -0.01
    18   1    -0.16   0.00  -0.06     0.33  -0.01  -0.08    -0.06   0.00   0.01
    19   1     0.16   0.13  -0.07    -0.40  -0.10   0.13     0.07   0.02  -0.02
    20   6     0.00  -0.02   0.00     0.02   0.03   0.02     0.00   0.00   0.00
    21   6     0.01   0.00   0.00    -0.01   0.03   0.01     0.00  -0.01   0.00
    22   1     0.09   0.00  -0.01     0.42  -0.04  -0.05    -0.07   0.01   0.01
    23   6    -0.01   0.01   0.00    -0.03   0.00   0.00     0.01   0.00   0.00
    24   1    -0.02  -0.06  -0.03    -0.03  -0.20  -0.21     0.00   0.04   0.04
    25   8    -0.02  -0.01  -0.04    -0.01   0.00  -0.02     0.00   0.00   0.00
    26   6    -0.02  -0.02  -0.07     0.00  -0.01  -0.03     0.00   0.00   0.01
    27   1     0.05   0.15   0.14    -0.11  -0.39  -0.34     0.02   0.07   0.06
    28   7     0.00   0.01   0.01     0.00   0.00   0.01     0.00   0.00   0.00
    29   6     0.05   0.01   0.11     0.02   0.01   0.05     0.00   0.00  -0.01
    30   8    -0.01   0.00  -0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    31   1    -0.14   0.02  -0.08    -0.08   0.01  -0.04     0.01   0.00   0.01
    32   1     0.04   0.00   0.06     0.08   0.16   0.23    -0.01  -0.03  -0.04
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.28  -0.06   0.06     0.01   0.01  -0.01     0.02   0.07  -0.04
    41   1    -0.19   0.04   0.34    -0.01   0.00  -0.01    -0.04  -0.01  -0.06
    42   8     0.04  -0.01  -0.06     0.00   0.00   0.00    -0.01   0.00   0.01
    43   1     0.24   0.04  -0.13    -0.01   0.00   0.00    -0.06  -0.01   0.03
    44   1     0.11   0.02   0.21    -0.03   0.01   0.09     0.00   0.00  -0.02
    45   1    -0.04  -0.01  -0.04     0.00  -0.02  -0.03     0.00   0.00   0.00
    46   1     0.08   0.00   0.01     0.01   0.02  -0.02     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1550.8260              1552.6471              1560.3129
 Red. masses --      1.0456                 1.0456                 1.1906
 Frc consts  --      1.4816                 1.4852                 1.7078
 IR Inten    --     15.7041                15.6437                 5.3150
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.00     0.02  -0.02  -0.04
     2   6     0.00   0.00   0.00    -0.01   0.01  -0.03    -0.05   0.02   0.00
     3   6     0.00   0.00   0.00    -0.02   0.00  -0.02    -0.01   0.03  -0.01
     4   1     0.00   0.00   0.00     0.10   0.04   0.42    -0.19  -0.01   0.22
     5   1     0.00   0.00   0.00     0.10   0.25  -0.10     0.18  -0.10  -0.27
     6   1     0.00   0.00   0.00     0.04  -0.35   0.12     0.28  -0.27   0.17
     7   6     0.00   0.00   0.00     0.01   0.00  -0.03    -0.02  -0.02   0.01
     8   1     0.00   0.00   0.00     0.27  -0.09   0.40    -0.17   0.26   0.06
     9   1     0.00   0.00   0.00    -0.05   0.27  -0.15     0.41   0.01   0.09
    10   1     0.00   0.00   0.00    -0.30  -0.21   0.33     0.22  -0.11  -0.33
    11   6     0.00   0.00   0.00     0.00   0.00  -0.01    -0.04   0.01   0.07
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    14   1     0.00   0.00   0.00     0.00   0.02  -0.02    -0.05  -0.03   0.03
    15   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.03   0.01  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.05  -0.07  -0.01     0.00   0.00   0.00     0.05   0.02  -0.01
    18   1    -0.13   0.02   0.43     0.00   0.00   0.00    -0.05   0.00  -0.07
    19   1     0.00  -0.36   0.10     0.00   0.00   0.00     0.07   0.09  -0.04
    20   6     0.02   0.01  -0.03     0.00   0.00   0.00     0.00  -0.01   0.00
    21   6     0.01   0.01  -0.03     0.00   0.00   0.00    -0.02  -0.01   0.00
    22   1     0.10   0.27  -0.14     0.00   0.00   0.00     0.14   0.00  -0.02
    23   6    -0.01   0.00  -0.03     0.00   0.00   0.00    -0.01   0.01   0.00
    24   1    -0.26  -0.15   0.34     0.00   0.00   0.00    -0.04  -0.09  -0.04
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    26   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    27   1    -0.12   0.26  -0.08     0.00   0.00   0.00     0.04   0.02   0.08
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00  -0.02
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.02   0.00   0.01     0.00   0.00   0.00     0.02   0.00   0.01
    32   1     0.31  -0.15   0.36     0.00   0.00   0.00     0.05   0.04   0.10
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.07  -0.07   0.00     0.18  -0.04   0.06
    41   1     0.00   0.00   0.00     0.00   0.00   0.01    -0.04   0.01   0.13
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.03
    43   1     0.00   0.00   0.00    -0.02   0.00   0.01     0.10   0.02  -0.05
    44   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.01   0.00  -0.03
    45   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    46   1     0.00   0.02  -0.02     0.00   0.00   0.00    -0.01   0.01  -0.01
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1560.8263              1664.5658              1678.9024
 Red. masses --      1.1818                 1.0793                 1.0846
 Frc consts  --      1.6963                 1.7619                 1.8013
 IR Inten    --     18.9711                81.4877               126.5921
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.05   0.00  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.05   0.03   0.08     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.08   0.08  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.05  -0.07  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.12   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.06   0.03   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.02   0.01  -0.01     0.00   0.00   0.00     0.01   0.03  -0.03
    15   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.02  -0.02  -0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.17   0.06  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.15   0.00  -0.24     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.22   0.30  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.05  -0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.46   0.00  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.03   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.12  -0.29  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.02   0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.15   0.07   0.26     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.03  -0.01  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.09  -0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.18   0.15   0.33     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.07   0.03
    34   8     0.00   0.00   0.00    -0.04  -0.03   0.05     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.38  -0.17  -0.52     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.67   0.19
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.36  -0.61
    39   1     0.00   0.00   0.00     0.29   0.64  -0.23     0.00   0.00   0.00
    40   1    -0.05   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.01   0.00  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.03   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.04  -0.01  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.03  -0.01   0.01     0.00   0.00   0.00    -0.01  -0.01  -0.02
    46   1    -0.06   0.03  -0.03     0.00   0.00   0.00    -0.01   0.01  -0.01
                    103                    104                    105
                      A                      A                      A
 Frequencies --   1706.3766              1708.8410              1773.2309
 Red. masses --      1.1060                 1.0973                 8.4965
 Frc consts  --      1.8974                 1.8880                15.7406
 IR Inten    --     80.4685               141.1760              1558.3756
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.01    -0.01   0.00  -0.01    -0.02  -0.03  -0.05
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.01
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.02   0.02  -0.01     0.03  -0.02   0.01     0.01   0.00   0.01
     9   1     0.01   0.00   0.00    -0.01   0.00   0.00    -0.01   0.02  -0.01
    10   1     0.02   0.01  -0.02    -0.02  -0.01   0.02    -0.01  -0.01   0.01
    11   6     0.02   0.01   0.00    -0.02  -0.01   0.00     0.40   0.20   0.15
    12   8    -0.01  -0.01   0.00     0.01   0.01   0.00    -0.24  -0.11  -0.08
    13   7    -0.02   0.00   0.04     0.02   0.00  -0.05     0.01   0.01  -0.01
    14   1     0.05   0.30  -0.35    -0.04  -0.33   0.39    -0.08  -0.14   0.16
    15   1     0.21  -0.24  -0.36    -0.22   0.26   0.40    -0.08   0.09   0.14
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.01   0.01    -0.01  -0.01   0.01     0.06   0.03   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    22   1     0.02   0.00   0.00     0.02   0.00   0.00    -0.01  -0.03   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.02  -0.03   0.00    -0.02  -0.03   0.00     0.01   0.01  -0.01
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.01   0.00
    26   6     0.01   0.00  -0.01     0.01   0.00  -0.01    -0.03   0.02   0.05
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.01
    28   7    -0.02   0.00  -0.05    -0.02   0.00  -0.04     0.01  -0.01   0.01
    29   6     0.03  -0.01   0.00     0.02  -0.01   0.00     0.43  -0.17  -0.14
    30   8    -0.02   0.01   0.00    -0.01   0.00   0.00    -0.25   0.10   0.08
    31   1     0.01   0.00   0.00     0.01   0.00   0.00     0.28  -0.04   0.13
    32   1     0.02  -0.01   0.02     0.02  -0.01   0.02    -0.02   0.02  -0.02
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    37   1     0.00  -0.01   0.00     0.00   0.04   0.01    -0.01   0.00   0.00
    38   1     0.00  -0.01   0.01     0.00   0.03  -0.04     0.01   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    40   1    -0.01   0.01  -0.01     0.01  -0.01   0.01     0.06  -0.02   0.00
    41   1    -0.03   0.00   0.00     0.03   0.00   0.00    -0.01  -0.01  -0.01
    42   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.02   0.00
    43   1     0.01   0.00   0.00    -0.01   0.00   0.00     0.27   0.05  -0.11
    44   1    -0.03   0.00   0.00    -0.02   0.00   0.00    -0.01   0.01   0.01
    45   1     0.19   0.27   0.41     0.18   0.25   0.37    -0.07  -0.10  -0.15
    46   1     0.06  -0.33   0.38     0.06  -0.30   0.35    -0.09   0.14  -0.17
                    106                    107                    108
                      A                      A                      A
 Frequencies --   1791.6778              3112.1021              3112.1494
 Red. masses --      9.0807                 1.0382                 1.0377
 Frc consts  --     17.1747                 5.9241                 5.9217
 IR Inten    --    141.7274                30.9315                34.7871
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
     4   1    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.03   0.16  -0.01
     5   1     0.00  -0.02  -0.01     0.00   0.00   0.00     0.11  -0.02   0.09
     6   1     0.03   0.01   0.00     0.00   0.00   0.00     0.02  -0.03  -0.09
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.05   0.00
     8   1    -0.01   0.00  -0.01    -0.01  -0.01   0.00     0.49   0.31  -0.25
     9   1     0.01  -0.02   0.01     0.00   0.00  -0.01    -0.12   0.21   0.53
    10   1     0.01   0.01  -0.01     0.01   0.00   0.01    -0.35   0.06  -0.26
    11   6    -0.43  -0.21  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.25   0.12   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.08   0.12  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.07  -0.08  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.05   0.02   0.00    -0.01  -0.04  -0.13     0.00   0.00   0.00
    18   1     0.00   0.00  -0.01     0.02   0.16   0.00     0.00   0.00   0.00
    19   1    -0.03   0.01   0.00    -0.01  -0.03  -0.09     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    21   6    -0.01   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    22   1    -0.01  -0.03   0.01     0.09   0.20   0.55     0.00   0.00   0.01
    23   6     0.00   0.00   0.00     0.01  -0.05  -0.01     0.00   0.00   0.00
    24   1     0.01   0.01  -0.01    -0.50   0.26  -0.24    -0.01   0.01   0.00
    25   8    -0.06   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.03   0.02   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00  -0.02  -0.01    -0.11  -0.04   0.08     0.00   0.00   0.00
    28   7     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.44  -0.17  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.26   0.10   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.28  -0.04   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.02   0.02  -0.02     0.34   0.11  -0.24     0.01   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.05   0.02   0.00     0.00   0.00   0.00     0.01  -0.03  -0.09
    41   1     0.01   0.01   0.02     0.00   0.00   0.00     0.00   0.02   0.00
    42   8     0.06   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.28  -0.05   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.02   0.01   0.02     0.00   0.01   0.00     0.00   0.00   0.00
    45   1    -0.06  -0.08  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    46   1    -0.09   0.12  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3117.0174              3118.2141              3121.6514
 Red. masses --      1.0774                 1.0689                 1.0444
 Frc consts  --      6.1673                 6.1237                 5.9963
 IR Inten    --     21.2787                20.3698                25.8276
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01  -0.02  -0.06     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.02   0.02   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.08  -0.39   0.02     0.01  -0.04   0.00
     5   1     0.00   0.00   0.00    -0.27   0.06  -0.20    -0.03   0.01  -0.02
     6   1     0.00   0.00   0.00    -0.04   0.06   0.15    -0.01   0.01   0.03
     7   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.16   0.10  -0.08     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01   0.02   0.04     0.00   0.00   0.01
    10   1     0.00   0.00   0.00    -0.11   0.02  -0.08     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.07   0.28   0.84     0.00   0.00   0.00     0.03   0.11   0.35
    18   1    -0.03  -0.27   0.00     0.00   0.00   0.00     0.06   0.61   0.00
    19   1     0.01   0.02   0.07     0.00   0.00   0.00    -0.07  -0.14  -0.40
    20   6    -0.01   0.02   0.01     0.00   0.00   0.00     0.04  -0.03   0.01
    21   6    -0.01  -0.02  -0.07     0.00   0.00   0.00     0.00  -0.01  -0.03
    22   1     0.01   0.01   0.03     0.00   0.00   0.00    -0.02  -0.05  -0.14
    23   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.01   0.01
    24   1    -0.17   0.09  -0.08     0.00   0.00   0.00     0.07  -0.04   0.03
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.18   0.06  -0.13     0.00   0.00   0.00    -0.40  -0.13   0.29
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.12   0.03  -0.08     0.00   0.00   0.00    -0.04  -0.01   0.03
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.10   0.27   0.73     0.01  -0.02  -0.04
    41   1     0.00   0.00   0.00     0.00  -0.03   0.01     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00  -0.03   0.00     0.00   0.00   0.00     0.01  -0.05   0.01
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3121.7682              3156.7134              3160.5707
 Red. masses --      1.0527                 1.0840                 1.0842
 Frc consts  --      6.0443                 6.3642                 6.3810
 IR Inten    --     25.5518                 3.7039                 3.5205
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.08   0.01     0.00   0.00   0.00
     2   6     0.01  -0.02  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.03  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.10   0.53  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.35  -0.07   0.27     0.02   0.00   0.01     0.00   0.00   0.00
     6   1     0.09  -0.14  -0.37     0.00  -0.01  -0.01     0.00   0.00   0.00
     7   6     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.04  -0.03   0.02    -0.01  -0.01   0.01     0.00   0.00   0.00
     9   1     0.03  -0.06  -0.14     0.00  -0.01  -0.02     0.00   0.00   0.00
    10   1     0.02   0.00   0.02    -0.01   0.00  -0.01     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.01   0.03     0.00   0.00   0.00     0.00   0.01   0.04
    18   1     0.01   0.05   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    19   1    -0.01  -0.01  -0.03     0.00   0.00   0.00     0.00  -0.01  -0.02
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.02
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.01   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.01
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.08   0.01
    27   1    -0.03  -0.01   0.02     0.00   0.00   0.00    -0.04  -0.01   0.03
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.08   0.19   0.51    -0.01   0.02   0.05     0.00   0.00   0.00
    41   1     0.00  -0.05   0.01    -0.01   0.98  -0.17     0.00   0.01   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00  -0.01   0.00    -0.08   0.98  -0.13
    45   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
                    115                    116                    117
                      A                      A                      A
 Frequencies --   3174.7771              3174.7985              3181.9126
 Red. masses --      1.1022                 1.1023                 1.1024
 Frc consts  --      6.5452                 6.5462                 6.5760
 IR Inten    --     46.7624                41.4962                37.7451
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.06   0.03
     4   1     0.00  -0.02   0.00     0.00   0.00   0.00    -0.12   0.65  -0.02
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.58   0.10  -0.44
     6   1     0.01  -0.01  -0.03     0.00   0.00  -0.01     0.00   0.01   0.08
     7   6     0.07   0.01  -0.06     0.01   0.00  -0.01    -0.01   0.00  -0.01
     8   1    -0.55  -0.36   0.27    -0.12  -0.08   0.06     0.01   0.01  -0.01
     9   1    -0.11   0.24   0.56    -0.02   0.05   0.12    -0.01   0.02   0.05
    10   1    -0.17   0.04  -0.15    -0.04   0.01  -0.03     0.07  -0.01   0.05
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.01  -0.02     0.01   0.04   0.10     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.01     0.00  -0.01  -0.03     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    22   1    -0.02  -0.05  -0.13     0.08   0.23   0.58     0.00   0.00   0.00
    23   6     0.01   0.00   0.01    -0.07   0.00  -0.06     0.00   0.00   0.00
    24   1    -0.12   0.07  -0.06     0.58  -0.31   0.27     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.03  -0.01   0.03     0.14   0.05  -0.12     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.02   0.04   0.10     0.00   0.01   0.02     0.00   0.01   0.01
    41   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.02   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    118                    119                    120
                      A                      A                      A
 Frequencies --   3182.3534              3189.9116              3189.9241
 Red. masses --      1.1025                 1.1017                 1.1016
 Frc consts  --      6.5783                 6.6052                 6.6044
 IR Inten    --     38.6009                37.7345                35.9404
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01  -0.07   0.00    -0.01   0.04   0.00
     5   1     0.00   0.00   0.00     0.04   0.00   0.03    -0.02   0.00  -0.01
     6   1     0.00   0.00   0.00     0.02  -0.03  -0.08    -0.01   0.01   0.04
     7   6     0.00   0.00   0.00    -0.05  -0.01  -0.06     0.03   0.00   0.03
     8   1     0.00   0.00   0.00     0.10   0.07  -0.07    -0.05  -0.03   0.03
     9   1     0.00   0.00   0.00    -0.09   0.16   0.38     0.05  -0.08  -0.19
    10   1     0.00   0.00   0.00     0.61  -0.13   0.44    -0.30   0.06  -0.22
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.01     0.00  -0.01  -0.03     0.00  -0.02  -0.06
    18   1     0.05   0.66   0.01     0.00   0.04   0.00     0.01   0.07   0.00
    19   1     0.00   0.01   0.07     0.01   0.01   0.04     0.01   0.03   0.08
    20   6    -0.05  -0.07   0.03     0.00   0.00   0.00     0.00  -0.01   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    22   1     0.01   0.02   0.05    -0.03  -0.07  -0.18    -0.07  -0.14  -0.36
    23   6     0.01   0.00  -0.01    -0.03   0.00   0.03    -0.06   0.00   0.06
    24   1    -0.01   0.01  -0.01     0.06  -0.03   0.04     0.12  -0.07   0.08
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.58   0.17  -0.42     0.02   0.00  -0.01     0.04   0.01  -0.03
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.07  -0.02   0.05     0.30   0.10  -0.21     0.61   0.21  -0.43
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.01   0.03   0.07     0.00  -0.01  -0.03
    41   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.05  -0.01     0.00  -0.01   0.00     0.00  -0.01   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    121                    122                    123
                      A                      A                      A
 Frequencies --   3208.6310              3208.6958              3600.1328
 Red. masses --      1.1010                 1.1009                 1.0554
 Frc consts  --      6.6785                 6.6784                 8.0596
 IR Inten    --     31.2191                33.2782                23.0596
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00  -0.04  -0.08     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.05   0.26  -0.02     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.27  -0.06   0.19     0.00   0.00   0.00
     6   1     0.00   0.00  -0.01    -0.20   0.28   0.82     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01   0.02   0.05     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.05  -0.01   0.04     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    14   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.08   0.06
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.15   0.11
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.03   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.03   0.27  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.15   0.27   0.83     0.00   0.00   0.01     0.00   0.00   0.00
    20   6     0.01  -0.04  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.01   0.02   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.27  -0.09   0.18     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.05
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.05  -0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.02   0.04   0.10     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11   0.71  -0.48
    46   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.37  -0.27
                    124                    125                    126
                      A                      A                      A
 Frequencies --   3601.3824              3677.9428              3678.5959
 Red. masses --      1.0551                 1.0905                 1.0903
 Frc consts  --      8.0624                 8.6913                 8.6926
 IR Inten    --     55.9611               142.3089                10.0660
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.02   0.05     0.02  -0.06  -0.01     0.01  -0.05  -0.01
    14   1     0.11  -0.38  -0.26    -0.14   0.54   0.41    -0.11   0.42   0.31
    15   1    -0.16   0.67  -0.50    -0.08   0.29  -0.23    -0.06   0.22  -0.18
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00  -0.01   0.01    -0.01  -0.05  -0.01     0.01   0.06   0.02
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.01   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    45   1     0.02   0.15  -0.10     0.04   0.22  -0.17    -0.05  -0.29   0.22
    46   1    -0.01  -0.08  -0.06     0.07   0.42   0.33    -0.09  -0.55  -0.43
                    127                    128                    129
                      A                      A                      A
 Frequencies --   3799.9374              3876.0690              3876.4209
 Red. masses --      1.0583                 1.0653                 1.0654
 Frc consts  --      9.0034                 9.4300                 9.4321
 IR Inten    --    649.8608                51.5136               467.8542
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.01  -0.01  -0.03     0.01  -0.02  -0.05
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.12   0.17   0.40    -0.24   0.33   0.79
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.03  -0.02  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.03  -0.19   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.47   0.50   0.70     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.01   0.02   0.05    -0.01  -0.01  -0.02
    43   1     0.00   0.00   0.00    -0.19  -0.37  -0.79     0.10   0.19   0.40
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    130                    131                    132
                      A                      A                      A
 Frequencies --   3954.9636              4022.5551              4042.5374
 Red. masses --      1.0454                 1.0708                 1.0833
 Frc consts  --      9.6339                10.2082                10.4304
 IR Inten    --     73.3296               145.2756               183.2691
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.05  -0.02     0.00   0.00   0.00     0.00  -0.03  -0.07
    34   8     0.00   0.00   0.00    -0.01  -0.06   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.24   0.95  -0.09     0.00   0.00   0.00
    37   1    -0.02  -0.15   0.70     0.00   0.00   0.00    -0.02  -0.18   0.67
    38   1     0.00  -0.58  -0.39     0.00   0.00   0.00     0.00   0.61   0.37
    39   1     0.00   0.00   0.00    -0.10   0.07   0.14     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  8 and mass  15.99491
 Atom    34 has atomic number  8 and mass  15.99491
 Atom    35 has atomic number 17 and mass  34.96885
 Atom    36 has atomic number  1 and mass   1.00783
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Atom    41 has atomic number  1 and mass   1.00783
 Atom    42 has atomic number  8 and mass  15.99491
 Atom    43 has atomic number  1 and mass   1.00783
 Atom    44 has atomic number  1 and mass   1.00783
 Atom    45 has atomic number  1 and mass   1.00783
 Atom    46 has atomic number  1 and mass   1.00783
 Molecular mass:   368.07754 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  4064.12323********************
           X            1.00000   0.00228   0.00053
           Y           -0.00230   0.99961   0.02784
           Z           -0.00047  -0.02784   0.99961
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02131     0.00739     0.00676
 Rotational constants (GHZ):           0.44407     0.15399     0.14082
 Zero-point vibrational energy    1040961.5 (Joules/Mol)
                                  248.79577 (Kcal/Mol)
 Warning -- explicit consideration of  48 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     16.32    21.49    31.59    43.26    49.85
          (Kelvin)             61.81    81.33    95.63    96.55    99.02
                              106.30   123.47   153.00   172.29   202.70
                              206.84   214.72   229.05   239.84   258.31
                              260.31   268.76   293.33   296.14   307.91
                              335.46   345.43   352.76   362.84   379.46
                              392.91   404.22   419.29   441.01   488.34
                              522.78   526.44   590.05   598.04   665.08
                              670.52   694.92   758.24   790.12   802.52
                              817.88   867.86   876.27   906.86   929.86
                              983.83  1006.27  1112.15  1120.64  1224.62
                             1225.76  1332.46  1335.25  1399.93  1401.75
                             1447.95  1449.73  1453.01  1457.61  1591.60
                             1599.13  1656.58  1658.22  1659.66  1672.25
                             1761.71  1767.89  1796.12  1798.79  1813.65
                             1816.50  1847.23  1850.75  1937.10  1939.59
                             2026.14  2028.77  2043.34  2046.17  2073.02
                             2076.29  2105.22  2105.35  2133.74  2134.39
                             2202.23  2203.26  2205.68  2207.64  2222.97
                             2223.09  2231.29  2233.91  2244.94  2245.68
                             2394.94  2415.56  2455.09  2458.64  2551.28
                             2577.82  4477.62  4477.68  4484.69  4486.41
                             4491.35  4491.52  4541.80  4547.35  4567.79
                             4567.82  4578.06  4578.69  4589.57  4589.58
                             4616.50  4616.59  5179.78  5181.58  5291.73
                             5292.67  5467.26  5576.79  5577.30  5690.30
                             5787.55  5816.30
 
 Zero-point correction=                           0.396481 (Hartree/Particle)
 Thermal correction to Energy=                    0.426603
 Thermal correction to Enthalpy=                  0.427547
 Thermal correction to Gibbs Free Energy=         0.330299
 Sum of electronic and zero-point Energies=          -3057.562568
 Sum of electronic and thermal Energies=             -3057.532446
 Sum of electronic and thermal Enthalpies=           -3057.531502
 Sum of electronic and thermal Free Energies=        -3057.628750
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  267.697            102.069            204.677
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.602
 Rotational               0.889              2.981             34.767
 Vibrational            265.920             96.107            124.930
 Vibration     1          0.593              1.987              7.761
 Vibration     2          0.593              1.986              7.214
 Vibration     3          0.593              1.985              6.449
 Vibration     4          0.594              1.984              5.825
 Vibration     5          0.594              1.983              5.544
 Vibration     6          0.595              1.980              5.118
 Vibration     7          0.596              1.975              4.575
 Vibration     8          0.598              1.970              4.255
 Vibration     9          0.598              1.970              4.236
 Vibration    10          0.598              1.969              4.187
 Vibration    11          0.599              1.966              4.047
 Vibration    12          0.601              1.959              3.753
 Vibration    13          0.605              1.944              3.335
 Vibration    14          0.609              1.933              3.104
 Vibration    15          0.615              1.912              2.792
 Vibration    16          0.616              1.909              2.753
 Vibration    17          0.618              1.903              2.682
 Vibration    18          0.621              1.892              2.559
 Vibration    19          0.624              1.883              2.472
 Vibration    20          0.629              1.867              2.333
 Vibration    21          0.630              1.866              2.319
 Vibration    22          0.632              1.858              2.259
 Vibration    23          0.640              1.834              2.098
 Vibration    24          0.640              1.832              2.080
 Vibration    25          0.644              1.820              2.009
 Vibration    26          0.654              1.790              1.855
 Vibration    27          0.657              1.779              1.802
 Vibration    28          0.660              1.771              1.765
 Vibration    29          0.664              1.759              1.715
 Vibration    30          0.670              1.739              1.637
 Vibration    31          0.676              1.723              1.577
 Vibration    32          0.681              1.709              1.528
 Vibration    33          0.687              1.690              1.466
 Vibration    34          0.697              1.661              1.381
 Vibration    35          0.719              1.597              1.215
 Vibration    36          0.737              1.548              1.108
 Vibration    37          0.739              1.542              1.097
 Vibration    38          0.774              1.448              0.926
 Vibration    39          0.779              1.436              0.907
 Vibration    40          0.820              1.334              0.760
 Vibration    41          0.823              1.325              0.749
 Vibration    42          0.839              1.288              0.702
 Vibration    43          0.882              1.190              0.594
 Vibration    44          0.904              1.142              0.546
 Vibration    45          0.913              1.123              0.528
 Vibration    46          0.924              1.099              0.507
 Vibration    47          0.962              1.025              0.444
 Vibration    48          0.968              1.013              0.434
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.118433-151       -151.926526       -349.823755
 Total V=0       0.276583D+31         30.441825         70.094892
 Vib (Bot)       0.241216-167       -167.617594       -385.953772
 Vib (Bot)    1  0.182649D+02          1.261617          2.904981
 Vib (Bot)    2  0.138741D+02          1.142205          2.630025
 Vib (Bot)    3  0.943417D+01          0.974704          2.244339
 Vib (Bot)    4  0.688659D+01          0.838004          1.929576
 Vib (Bot)    5  0.597436D+01          0.776292          1.787477
 Vib (Bot)    6  0.481476D+01          0.682574          1.571685
 Vib (Bot)    7  0.365472D+01          0.562854          1.296020
 Vib (Bot)    8  0.310440D+01          0.491978          1.132821
 Vib (Bot)    9  0.307444D+01          0.487766          1.123123
 Vib (Bot)   10  0.299717D+01          0.476712          1.097669
 Vib (Bot)   11  0.279010D+01          0.445620          1.026079
 Vib (Bot)   12  0.239749D+01          0.379757          0.874424
 Vib (Bot)   13  0.192749D+01          0.284992          0.656218
 Vib (Bot)   14  0.170664D+01          0.232141          0.534525
 Vib (Bot)   15  0.144296D+01          0.159254          0.366695
 Vib (Bot)   16  0.141291D+01          0.150116          0.345654
 Vib (Bot)   17  0.135899D+01          0.133216          0.306741
 Vib (Bot)   18  0.127022D+01          0.103879          0.239191
 Vib (Bot)   19  0.121022D+01          0.082863          0.190800
 Vib (Bot)   20  0.111889D+01          0.048788          0.112340
 Vib (Bot)   21  0.110980D+01          0.045243          0.104176
 Vib (Bot)   22  0.107265D+01          0.030456          0.070129
 Vib (Bot)   23  0.976551D+00         -0.010305         -0.023728
 Vib (Bot)   24  0.966552D+00         -0.014775         -0.034020
 Vib (Bot)   25  0.926566D+00         -0.033124         -0.076270
 Vib (Bot)   26  0.843579D+00         -0.073874         -0.170102
 Vib (Bot)   27  0.816668D+00         -0.087954         -0.202522
 Vib (Bot)   28  0.797830D+00         -0.098089         -0.225859
 Vib (Bot)   29  0.773124D+00         -0.111751         -0.257315
 Vib (Bot)   30  0.735096D+00         -0.133656         -0.307754
 Vib (Bot)   31  0.706578D+00         -0.150840         -0.347322
 Vib (Bot)   32  0.683997D+00         -0.164946         -0.379801
 Vib (Bot)   33  0.655692D+00         -0.183300         -0.422065
 Vib (Bot)   34  0.618141D+00         -0.208913         -0.481039
 Vib (Bot)   35  0.547278D+00         -0.261792         -0.602799
 Vib (Bot)   36  0.503315D+00         -0.298160         -0.686539
 Vib (Bot)   37  0.498958D+00         -0.301936         -0.695233
 Vib (Bot)   38  0.431376D+00         -0.365144         -0.840775
 Vib (Bot)   39  0.423833D+00         -0.372805         -0.858415
 Vib (Bot)   40  0.367268D+00         -0.435017         -1.001663
 Vib (Bot)   41  0.363140D+00         -0.439926         -1.012967
 Vib (Bot)   42  0.345381D+00         -0.461701         -1.063106
 Vib (Bot)   43  0.304317D+00         -0.516674         -1.189686
 Vib (Bot)   44  0.285997D+00         -0.543639         -1.251774
 Vib (Bot)   45  0.279246D+00         -0.554013         -1.275662
 Vib (Bot)   46  0.271157D+00         -0.566780         -1.305059
 Vib (Bot)   47  0.246734D+00         -0.607771         -1.399444
 Vib (Bot)   48  0.242890D+00         -0.614590         -1.415147
 Vib (V=0)       0.563323D+15         14.750757         33.964874
 Vib (V=0)    1  0.187717D+02          1.273505          2.932353
 Vib (V=0)    2  0.143831D+02          1.157853          2.666055
 Vib (V=0)    3  0.994741D+01          0.997710          2.297313
 Vib (V=0)    4  0.740472D+01          0.869508          2.002117
 Vib (V=0)    5  0.649525D+01          0.812596          1.871071
 Vib (V=0)    6  0.534065D+01          0.727594          1.675347
 Vib (V=0)    7  0.418877D+01          0.622086          1.432406
 Vib (V=0)    8  0.364441D+01          0.561627          1.293195
 Vib (V=0)    9  0.361483D+01          0.558088          1.285046
 Vib (V=0)   10  0.353859D+01          0.548831          1.263729
 Vib (V=0)   11  0.333455D+01          0.523037          1.204338
 Vib (V=0)   12  0.294908D+01          0.469686          1.081492
 Vib (V=0)   13  0.249128D+01          0.396423          0.912798
 Vib (V=0)   14  0.227837D+01          0.357625          0.823462
 Vib (V=0)   15  0.202713D+01          0.306882          0.706621
 Vib (V=0)   16  0.199877D+01          0.300764          0.692534
 Vib (V=0)   17  0.194805D+01          0.289600          0.666829
 Vib (V=0)   18  0.186509D+01          0.270699          0.623307
 Vib (V=0)   19  0.180944D+01          0.257543          0.593016
 Vib (V=0)   20  0.172553D+01          0.236922          0.545534
 Vib (V=0)   21  0.171723D+01          0.234828          0.540712
 Vib (V=0)   22  0.168346D+01          0.226202          0.520849
 Vib (V=0)   23  0.159711D+01          0.203335          0.468196
 Vib (V=0)   24  0.158822D+01          0.200911          0.462614
 Vib (V=0)   25  0.155286D+01          0.191134          0.440101
 Vib (V=0)   26  0.148063D+01          0.170445          0.392464
 Vib (V=0)   27  0.145757D+01          0.163631          0.376773
 Vib (V=0)   28  0.144156D+01          0.158832          0.365725
 Vib (V=0)   29  0.142072D+01          0.152508          0.351162
 Vib (V=0)   30  0.138903D+01          0.142710          0.328602
 Vib (V=0)   31  0.136559D+01          0.135321          0.311589
 Vib (V=0)   32  0.134726D+01          0.129452          0.298074
 Vib (V=0)   33  0.132458D+01          0.122078          0.281095
 Vib (V=0)   34  0.129505D+01          0.112285          0.258546
 Vib (V=0)   35  0.124129D+01          0.093874          0.216152
 Vib (V=0)   36  0.120945D+01          0.082590          0.190170
 Vib (V=0)   37  0.120637D+01          0.081481          0.187616
 Vib (V=0)   38  0.116037D+01          0.064596          0.148737
 Vib (V=0)   39  0.115547D+01          0.062757          0.144503
 Vib (V=0)   40  0.112039D+01          0.049370          0.113678
 Vib (V=0)   41  0.111796D+01          0.048425          0.111503
 Vib (V=0)   42  0.110769D+01          0.044419          0.102278
 Vib (V=0)   43  0.108533D+01          0.035561          0.081882
 Vib (V=0)   44  0.107602D+01          0.031819          0.073265
 Vib (V=0)   45  0.107269D+01          0.030476          0.070173
 Vib (V=0)   46  0.106879D+01          0.028894          0.066530
 Vib (V=0)   47  0.105756D+01          0.024307          0.055968
 Vib (V=0)   48  0.105587D+01          0.023612          0.054369
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.277565D+09          8.443364         19.441565
 Rotational      0.884449D+07          6.946673         15.995306
 
                                                       Val_RS_Cis_Neu_CuCl_H2O
                                                             IR Spectrum
 
  44333333333333333333333333111111111111111111111111111111111111111111111                                                            
  00988866662211111111111111777766555555555444444444433222222221111110000999988776666665555444443333222222222221111111111            
  42577077000099887765221111970076665544333886644221044886654226555101100772255779843006542866116630987654431008886544420876665433211
  33566098109900225517228722239695103155431333331200886643108942431163086438621939460938897362606397113425034647107994106649767350251
 
  XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
  XX X X X                  XXX X       XX                        X X          X X   X     X        X            X           X       
     X X                     X                                    X              X                               X                   
     X X                     X                                    X              X                                                   
     X X                     X                                    X              X                                                   
     X X                     X                                                                                                       
       X                     X                                                                                                       
       X                     X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
                             X                                                                                                       
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000795   -0.000002604    0.000000186
      2        6           0.000000372   -0.000003530    0.000000496
      3        6           0.000001169   -0.000004870    0.000000355
      4        1           0.000002234   -0.000004689   -0.000000031
      5        1           0.000000934   -0.000005430    0.000000551
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 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000006333 RMS     0.000002241
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Jul  1 05:26:20 2021, MaxMem=  4294967296 cpu:        16.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
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 It takes a long time to grow an old friend.
                            -- John Leonard
 Job cpu time:      10 days  8 hours 45 minutes 29.1 seconds.
 File lengths (MBytes):  RWF=   4014 Int=      0 D2E=      0 Chk=     65 Scr=      2
 Normal termination of Gaussian 09 at Thu Jul  1 05:26:20 2021.
